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CHEMBRIDGE-ZINC02889480

 MMsINC code: MMs00736357
Type: Neutral
Formula: C14H18N4OS
SMILES:   S(CC(=O)Nc1ccc(cc1)C(C)(C)C)c1[nH]ncn1
InChI:   InChI=1/C14H18N4OS/c1-14(2,3)10-4-6-11(7-5-10)17-12(19)8-20-13-15-9-16-18-13/h4-7,9H,8H2,1-3H3,(H,17,19)(H,15,16,18)

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Potential Energy
Epot(MMFF94)=79.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.391 g/mol  logS: -5.62253  SlogP: 2.833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317383  Sterimol/B1: 2.21058  Sterimol/B2: 3.0397  Sterimol/B3: 4.78792
  Sterimol/B4: 4.87028  Sterimol/L: 17.9613 
 
 Surface and Volume Properties
  Accessible surface: 544.652  Positive charged surface: 351.504  Negative charged surface: 193.148  Volume: 278.375
  Hydrophobic surface: 291.801  Hydrophilic surface: 252.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.