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COMGENEX-ZINC04827547

 MMsINC code: MMs01163913
Type: Neutral
Formula: C20H28N4O3S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C(CCCC)CC)C)-c1ccc(OC)cc1
InChI:   InChI=1/C20H28N4O3S/c1-5-7-8-14(6-2)18(26)21-13(3)17(25)22-20-24-23-19(28-20)15-9-11-16(27-4)12-10-15/h9-14H,5-8H2,1-4H3,(H,21,26)(H,22,24,25)/t13-,14+/m1/s1

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Potential Energy
Epot(MMFF94)=80.3225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -7.23278  SlogP: 3.8733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122175  Sterimol/B1: 2.32302  Sterimol/B2: 3.19997  Sterimol/B3: 3.36584
  Sterimol/B4: 8.08681  Sterimol/L: 24.6226 
 
 Surface and Volume Properties
  Accessible surface: 731.723  Positive charged surface: 482.196  Negative charged surface: 249.527  Volume: 392.625
  Hydrophobic surface: 543.333  Hydrophilic surface: 188.39
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.