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ANALYTICONDISCOVERY-ZINC04277866

 MMsINC code: MMs00035403
Type: Neutral
Formula: C25H37N5O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(=O)N)
c1ccccc1
InChI:   InChI=1/C25H37N5O6S/c26-23(31)21(17-19-7-3-1-4-8-19)27-24(32)22-18-29(37(34,35)20-9-5-2-6-10-20)11-12-30(22)25(33)28-13-15-36-16-14-28/h2,5-6,9-10,19,21-22H,1,3-4,7-8,11-18H2,(H2,26,31)(H,27,32)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 535.666 g/mol  logS: -4.99474  SlogP: 0.7542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139032  Sterimol/B1: 3.01865  Sterimol/B2: 4.70002  Sterimol/B3: 5.62595
  Sterimol/B4: 9.84885  Sterimol/L: 18.7099 
 
 Surface and Volume Properties
  Accessible surface: 796.607  Positive charged surface: 568.674  Negative charged surface: 227.933  Volume: 490
  Hydrophobic surface: 611.14  Hydrophilic surface: 185.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.