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IFLAB-ZINC04063034

 MMsINC code: MMs02011484
Type: Neutral
Formula: C19H11Cl2N3OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1ccc(cc1)-c1sc2ncccc2n1
InChI:   InChI=1/C19H11Cl2N3OS/c20-12-5-8-15(21)14(10-12)17(25)23-13-6-3-11(4-7-13)18-24-16-2-1-9-22-19(16)26-18/h1-10H,(H,23,25)

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Potential Energy
Epot(MMFF94)=106.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.289 g/mol  logS: -7.70058  SlogP: 5.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00662024  Sterimol/B1: 2.63611  Sterimol/B2: 3.01928  Sterimol/B3: 4.00527
  Sterimol/B4: 5.39559  Sterimol/L: 20.3704 
 
 Surface and Volume Properties
  Accessible surface: 617.814  Positive charged surface: 272.554  Negative charged surface: 345.26  Volume: 335.75
  Hydrophobic surface: 539.541  Hydrophilic surface: 78.273
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.