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IBS-ZINC05100473

 MMsINC code: MMs01922600
Type: Neutral
Formula: C17H9Cl2N3OS
SMILES:   Clc1cc(ccc1)-c1nc2S\C(=C\c3ccc(Cl)cc3)\C(=O)n2n1
InChI:   InChI=1/C17H9Cl2N3OS/c18-12-6-4-10(5-7-12)8-14-16(23)22-17(24-14)20-15(21-22)11-2-1-3-13(19)9-11/h1-9H/b14-8-

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Potential Energy
Epot(MMFF94)=116.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.251 g/mol  logS: -7.93448  SlogP: 5.0389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00464294  Sterimol/B1: 2.22574  Sterimol/B2: 2.76108  Sterimol/B3: 2.76869
  Sterimol/B4: 6.28117  Sterimol/L: 19.1327 
 
 Surface and Volume Properties
  Accessible surface: 586.875  Positive charged surface: 218.256  Negative charged surface: 368.619  Volume: 308.25
  Hydrophobic surface: 485.127  Hydrophilic surface: 101.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.