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ANALYTICONDISCOVERY-ZINC04147980

 MMsINC code: MMs00029239
Type: Neutral
Formula: C25H31N5O7S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(Cc1cccnc1)C(OC)=O
)c1ccccc1
InChI:   InChI=1/C25H31N5O7S/c1-36-24(32)21(16-19-6-5-9-26-17-19)27-23(31)22-18-29(38(34,35)20-7-3-2-4-8-20)10-11-30(22)25(33)28-12-14-37-15-13-28/h2-9,17,21-22H,10-16,18H2,1H3,(H,27,31)/t21-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=187.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.617 g/mol  logS: -2.69254  SlogP: 0.10917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.436114  Sterimol/B1: 2.29598  Sterimol/B2: 5.26987  Sterimol/B3: 6.04579
  Sterimol/B4: 10.3093  Sterimol/L: 15.1223 
 
 Surface and Volume Properties
  Accessible surface: 670.537  Positive charged surface: 477.616  Negative charged surface: 192.921  Volume: 478
  Hydrophobic surface: 533.86  Hydrophilic surface: 136.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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.