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PUBCHEM-ZINC00875813

 MMsINC code: MMs02740783
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccc(NC(=O)Cc2nc(sc2)NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C18H14ClN3O2S/c19-13-6-8-14(9-7-13)20-16(23)10-15-11-25-18(21-15)22-17(24)12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,23)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=88.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -5.74491  SlogP: 4.22997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247718  Sterimol/B1: 3.07578  Sterimol/B2: 3.43656  Sterimol/B3: 4.09222
  Sterimol/B4: 7.64904  Sterimol/L: 18.6717 
 
 Surface and Volume Properties
  Accessible surface: 623.947  Positive charged surface: 302.503  Negative charged surface: 321.444  Volume: 324.625
  Hydrophobic surface: 524.141  Hydrophilic surface: 99.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.