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CHEMBRIDGE-ZINC03243793

 MMsINC code: MMs00752899
Type: Neutral
Formula: C15H17N3O2S
SMILES:   S(CC(=O)NC(C)c1ccccc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C15H17N3O2S/c1-10-8-13(19)18-15(16-10)21-9-14(20)17-11(2)12-6-4-3-5-7-12/h3-8,11H,9H2,1-2H3,(H,17,20)(H,16,18,19)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.386 g/mol  logS: -4.28828  SlogP: 2.0821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437375  Sterimol/B1: 2.09859  Sterimol/B2: 3.42366  Sterimol/B3: 3.73683
  Sterimol/B4: 6.75102  Sterimol/L: 17.0099 
 
 Surface and Volume Properties
  Accessible surface: 562.98  Positive charged surface: 326.316  Negative charged surface: 236.664  Volume: 284
  Hydrophobic surface: 382.873  Hydrophilic surface: 180.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.