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IBS-ZINC02439931

 MMsINC code: MMs01865040
Type: Neutral
Formula: C18H11Cl2N3O2S
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1ncnc2c1oc1c2cccc1
InChI:   InChI=1/C18H11Cl2N3O2S/c19-10-5-6-12(20)13(7-10)23-15(24)8-26-18-17-16(21-9-22-18)11-3-1-2-4-14(11)25-17/h1-7,9H,8H2,(H,23,24)

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Potential Energy
Epot(MMFF94)=80.375 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.277 g/mol  logS: -8.34622  SlogP: 5.4136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00865323  Sterimol/B1: 2.97674  Sterimol/B2: 3.14748  Sterimol/B3: 4.92802
  Sterimol/B4: 5.83636  Sterimol/L: 19.729 
 
 Surface and Volume Properties
  Accessible surface: 632.872  Positive charged surface: 297.107  Negative charged surface: 329.921  Volume: 334.5
  Hydrophobic surface: 487.925  Hydrophilic surface: 144.947
 
 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.