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ASINEX-ZINC01430785

 MMsINC code: MMs00254436
Type: Neutral
Formula: C14H13N3O2S
SMILES:   S(C)C=1NC(=O)C2=C(NC(=O)CC2c2ccccc2)N=1
InChI:   InChI=1/C14H13N3O2S/c1-20-14-16-12-11(13(19)17-14)9(7-10(18)15-12)8-5-3-2-4-6-8/h2-6,9H,7H2,1H3,(H2,15,16,17,18,19)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=6.10036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.343 g/mol  logS: -3.98605  SlogP: 1.3505  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231353  Sterimol/B1: 3.13325  Sterimol/B2: 4.59713  Sterimol/B3: 4.95589
  Sterimol/B4: 5.64648  Sterimol/L: 13.7828 
 
 Surface and Volume Properties
  Accessible surface: 483.349  Positive charged surface: 266.973  Negative charged surface: 216.376  Volume: 253.125
  Hydrophobic surface: 289.318  Hydrophilic surface: 194.031
 
 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.