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KEYORGANICS-ZINC04060536

 MMsINC code: MMs02120648
Type: Neutral
Formula: C19H13Cl2NOS
SMILES:   Clc1cc(NC(=O)c2sc-3c(c2)CCc2c-3cccc2)cc(Cl)c1
InChI:   InChI=1/C19H13Cl2NOS/c20-13-8-14(21)10-15(9-13)22-19(23)17-7-12-6-5-11-3-1-2-4-16(11)18(12)24-17/h1-4,7-10H,5-6H2,(H,22,23)

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Potential Energy
Epot(MMFF94)=68.1317 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.291 g/mol  logS: -7.55765  SlogP: 6.07274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199227  Sterimol/B1: 3.0718  Sterimol/B2: 3.36717  Sterimol/B3: 3.66419
  Sterimol/B4: 6.16313  Sterimol/L: 17.8407 
 
 Surface and Volume Properties
  Accessible surface: 598.513  Positive charged surface: 252.763  Negative charged surface: 345.75  Volume: 323.25
  Hydrophobic surface: 558.508  Hydrophilic surface: 40.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.