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CHEMBRIDGE-ZINC04268656

 MMsINC code: MMs00766973
Type: Neutral
Formula: C17H12ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc2SC(CC(=O)n2n1)c1ccccc1
InChI:   InChI=1/C17H12ClN3OS/c18-13-8-6-12(7-9-13)16-19-17-21(20-16)15(22)10-14(23-17)11-4-2-1-3-5-11/h1-9,14H,10H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=78.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.822 g/mol  logS: -7.10645  SlogP: 4.5713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396055  Sterimol/B1: 3.32174  Sterimol/B2: 3.58758  Sterimol/B3: 3.88323
  Sterimol/B4: 5.62402  Sterimol/L: 19.3259 
 
 Surface and Volume Properties
  Accessible surface: 561.901  Positive charged surface: 246.746  Negative charged surface: 315.155  Volume: 298.625
  Hydrophobic surface: 436.115  Hydrophilic surface: 125.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.