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CHEMBRIDGE-ZINC00312978

 MMsINC code: MMs00606883
Type: Neutral
Formula: C12H15N3OS2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(=O)N(C)C
InChI:   InChI=1/C12H15N3OS2/c1-7-9(11(16)15(2)3)10(14-12(17)13-7)8-5-4-6-18-8/h4-6,10H,1-3H3,(H2,13,14,17)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=19.3252 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.404 g/mol  logS: -3.19928  SlogP: 1.7246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.235217  Sterimol/B1: 2.13733  Sterimol/B2: 5.19691  Sterimol/B3: 5.49902
  Sterimol/B4: 6.35861  Sterimol/L: 11.3423 
 
 Surface and Volume Properties
  Accessible surface: 477.018  Positive charged surface: 275.958  Negative charged surface: 201.061  Volume: 256.75
  Hydrophobic surface: 347.765  Hydrophilic surface: 129.253
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.