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COMGENEX-ZINC04462501

 MMsINC code: MMs01141156
Type: Neutral
Formula: C18H31N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)CC(C)C
InChI:   InChI=1/C18H31N3O2S/c1-13(2)11-21(12-15(22)20-17-19-7-8-24-17)16(23)9-14(3)10-18(4,5)6/h7-8,13-14H,9-12H2,1-6H3,(H,19,20,22)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=100.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.531 g/mol  logS: -5.15612  SlogP: 4.0286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105156  Sterimol/B1: 2.1653  Sterimol/B2: 2.47551  Sterimol/B3: 5.28598
  Sterimol/B4: 10.4665  Sterimol/L: 17.0526 
 
 Surface and Volume Properties
  Accessible surface: 642.973  Positive charged surface: 431.863  Negative charged surface: 211.109  Volume: 361.5
  Hydrophobic surface: 451.82  Hydrophilic surface: 191.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.