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CHEMBRIDGE-ZINC01229755

 MMsINC code: MMs00691996
Type: Neutral
Formula: C13H15N3OS
SMILES:   S1\C(\NC(=O)C1Cc1ccccc1)=N\N=C(C)C
InChI:   InChI=1/C13H15N3OS/c1-9(2)15-16-13-14-12(17)11(18-13)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,16,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=35.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.349 g/mol  logS: -3.824  SlogP: 2.21247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265746  Sterimol/B1: 2.51825  Sterimol/B2: 2.67708  Sterimol/B3: 3.42903
  Sterimol/B4: 6.90127  Sterimol/L: 16.2358 
 
 Surface and Volume Properties
  Accessible surface: 508.192  Positive charged surface: 296.07  Negative charged surface: 212.122  Volume: 251.75
  Hydrophobic surface: 379.064  Hydrophilic surface: 129.128
 
 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.