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COMGENEX-ZINC04827960

 MMsINC code: MMs01163985
Type: Neutral
Formula: C19H24N4O2S
SMILES:   s1c(nnc1NC(=O)C(NC(=O)C1CC1)C(CC)C)-c1ccc(cc1)C
InChI:   InChI=1/C19H24N4O2S/c1-4-12(3)15(20-16(24)13-9-10-13)17(25)21-19-23-22-18(26-19)14-7-5-11(2)6-8-14/h5-8,12-13,15H,4,9-10H2,1-3H3,(H,20,24)(H,21,23,25)/t12-,15-/m1/s1

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Potential Energy
Epot(MMFF94)=82.5111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.493 g/mol  logS: -6.41216  SlogP: 3.39292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383046  Sterimol/B1: 2.01744  Sterimol/B2: 2.55923  Sterimol/B3: 4.85134
  Sterimol/B4: 8.78815  Sterimol/L: 20.7131 
 
 Surface and Volume Properties
  Accessible surface: 663.583  Positive charged surface: 384.617  Negative charged surface: 278.966  Volume: 358.375
  Hydrophobic surface: 475.167  Hydrophilic surface: 188.416
 
 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.