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COMGENEX-ZINC04826997

 MMsINC code: MMs01163831
Type: Neutral
Formula: C20H28N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)CC(C)C)C(CC)C)-c1cc(ccc1)C
InChI:   InChI=1/C20H28N4O2S/c1-6-14(5)17(21-16(25)10-12(2)3)18(26)22-20-24-23-19(27-20)15-9-7-8-13(4)11-15/h7-9,11-12,14,17H,6,10H2,1-5H3,(H,21,25)(H,22,24,26)/t14-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=87.3748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.536 g/mol  logS: -7.34287  SlogP: 4.02902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041065  Sterimol/B1: 2.27662  Sterimol/B2: 2.94565  Sterimol/B3: 5.09714
  Sterimol/B4: 8.0012  Sterimol/L: 20.7198 
 
 Surface and Volume Properties
  Accessible surface: 690.519  Positive charged surface: 423.717  Negative charged surface: 266.802  Volume: 383.875
  Hydrophobic surface: 503.21  Hydrophilic surface: 187.309
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.