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IFLAB-ZINC04273154

 MMsINC code: MMs02033845
Type: Neutral
Formula: C19H14ClN3OS2
SMILES:   Clc1sc(cc1)C(=O)N(Cc1cccnc1)c1sc2cc(ccc2n1)C
InChI:   InChI=1/C19H14ClN3OS2/c1-12-4-5-14-16(9-12)26-19(22-14)23(11-13-3-2-8-21-10-13)18(24)15-6-7-17(20)25-15/h2-10H,11H2,1H3

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Potential Energy
Epot(MMFF94)=132.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.926 g/mol  logS: -6.37163  SlogP: 5.82802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703528  Sterimol/B1: 3.84873  Sterimol/B2: 3.98499  Sterimol/B3: 4.43722
  Sterimol/B4: 6.12157  Sterimol/L: 17.7621 
 
 Surface and Volume Properties
  Accessible surface: 605.6  Positive charged surface: 318.161  Negative charged surface: 287.439  Volume: 343.125
  Hydrophobic surface: 540.441  Hydrophilic surface: 65.159
 
 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.