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COMGENEX-ZINC04710877

 MMsINC code: MMs01154083
Type: Neutral
Formula: C15H23N3O2S
SMILES:   s1ccnc1NC(=O)CN(CC1CC1)C(=O)C(CC)CC
InChI:   InChI=1/C15H23N3O2S/c1-3-12(4-2)14(20)18(9-11-5-6-11)10-13(19)17-15-16-7-8-21-15/h7-8,11-12H,3-6,9-10H2,1-2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=59.7785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.434 g/mol  logS: -3.19497  SlogP: 2.7564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169954  Sterimol/B1: 2.19109  Sterimol/B2: 2.29207  Sterimol/B3: 6.25088
  Sterimol/B4: 8.31458  Sterimol/L: 14.7989 
 
 Surface and Volume Properties
  Accessible surface: 572.083  Positive charged surface: 377.308  Negative charged surface: 194.775  Volume: 306.25
  Hydrophobic surface: 402.963  Hydrophilic surface: 169.12
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.