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ENAMINE-ZINC06115177

 MMsINC code: MMs01658560
Type: Neutral
Formula: C15H13N3O2S
SMILES:   s1c2N=CN(CC(=O)N)C(=O)c2c(C)c1-c1ccccc1
InChI:   InChI=1/C15H13N3O2S/c1-9-12-14(17-8-18(15(12)20)7-11(16)19)21-13(9)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H2,16,19)

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Potential Energy
Epot(MMFF94)=51.6573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.354 g/mol  logS: -4.78096  SlogP: 2.32442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368926  Sterimol/B1: 2.28725  Sterimol/B2: 2.29515  Sterimol/B3: 4.10712
  Sterimol/B4: 5.8558  Sterimol/L: 16.3402 
 
 Surface and Volume Properties
  Accessible surface: 504.638  Positive charged surface: 285.948  Negative charged surface: 218.69  Volume: 268.125
  Hydrophobic surface: 333.432  Hydrophilic surface: 171.206
 
 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.