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COMGENEX-ZINC04607486

 MMsINC code: MMs01151900
Type: Neutral
Formula: C15H25N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(CC)C)C(=O)CC(C)(C)C
InChI:   InChI=1/C15H25N3O2S/c1-6-11(2)18(13(20)9-15(3,4)5)10-12(19)17-14-16-7-8-21-14/h7-8,11H,6,9-10H2,1-5H3,(H,16,17,19)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=81.7479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.45 g/mol  logS: -3.7359  SlogP: 3.1449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175003  Sterimol/B1: 2.19969  Sterimol/B2: 4.78968  Sterimol/B3: 5.72546
  Sterimol/B4: 6.15842  Sterimol/L: 15.3743 
 
 Surface and Volume Properties
  Accessible surface: 549.575  Positive charged surface: 375.143  Negative charged surface: 174.432  Volume: 308.75
  Hydrophobic surface: 392.235  Hydrophilic surface: 157.34
 
 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.