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COMGENEX-ZINC04912082

 MMsINC code: MMs01167504
Type: Neutral
Formula: C18H22N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CC1)C(CC)C)-c1ccccc1
InChI:   InChI=1/C18H22N4O2S/c1-3-11(2)14(19-15(23)12-9-10-12)16(24)20-18-22-21-17(25-18)13-7-5-4-6-8-13/h4-8,11-12,14H,3,9-10H2,1-2H3,(H,19,23)(H,20,22,24)/t11-,14+/m0/s1

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Potential Energy
Epot(MMFF94)=85.0576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.466 g/mol  logS: -5.93824  SlogP: 3.0845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560266  Sterimol/B1: 2.25621  Sterimol/B2: 2.61953  Sterimol/B3: 5.30038
  Sterimol/B4: 8.12659  Sterimol/L: 19.7749 
 
 Surface and Volume Properties
  Accessible surface: 636.038  Positive charged surface: 369.838  Negative charged surface: 266.201  Volume: 345.25
  Hydrophobic surface: 451.651  Hydrophilic surface: 184.387
 
 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.