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ANALYTICONDISCOVERY-ZINC04277874

 MMsINC code: MMs00035414
Type: Neutral
Formula: C22H32N4O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C)c1ccccc1
InChI:   InChI=1/C22H32N4O5S/c1-16(27)25-12-13-26(32(30,31)18-10-6-3-7-11-18)20(15-25)22(29)24-19(21(23)28)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,29)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.587 g/mol  logS: -4.97539  SlogP: 0.8485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.246603  Sterimol/B1: 2.72862  Sterimol/B2: 3.2592  Sterimol/B3: 7.02557
  Sterimol/B4: 9.14677  Sterimol/L: 15.4482 
 
 Surface and Volume Properties
  Accessible surface: 691.695  Positive charged surface: 471.3  Negative charged surface: 220.395  Volume: 424.875
  Hydrophobic surface: 517.127  Hydrophilic surface: 174.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.