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CHEMDIV-ZINC06748026

 MMsINC code: MMs01010345
Type: Neutral
Formula: C16H16ClN3OS
SMILES:   Clc1cnc(SCC=C)nc1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C16H16ClN3OS/c1-4-7-22-16-18-9-12(17)14(20-16)15(21)19-13-6-5-10(2)8-11(13)3/h4-6,8-9H,1,7H2,2-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=69.4246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.843 g/mol  logS: -5.8987  SlogP: 4.27724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192665  Sterimol/B1: 2.93081  Sterimol/B2: 3.07825  Sterimol/B3: 4.09152
  Sterimol/B4: 6.47163  Sterimol/L: 18.4288 
 
 Surface and Volume Properties
  Accessible surface: 600.439  Positive charged surface: 335.36  Negative charged surface: 265.079  Volume: 308.625
  Hydrophobic surface: 453.178  Hydrophilic surface: 147.261
 
 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.