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IFLAB-ZINC04249096

 MMsINC code: MMs02029729
Type: Neutral
Formula: C15H10ClN3O2S3
SMILES:   Clc1sc(S(=O)(=O)Nc2cc(ccc2)-c2nc3SC=Cn3c2)cc1
InChI:   InChI=1/C15H10ClN3O2S3/c16-13-4-5-14(23-13)24(20,21)18-11-3-1-2-10(8-11)12-9-19-6-7-22-15(19)17-12/h1-9,18H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.915 g/mol  logS: -6.16628  SlogP: 4.5997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132487  Sterimol/B1: 2.11318  Sterimol/B2: 2.78321  Sterimol/B3: 5.42619
  Sterimol/B4: 9.29449  Sterimol/L: 15.2923 
 
 Surface and Volume Properties
  Accessible surface: 581.179  Positive charged surface: 205.595  Negative charged surface: 375.585  Volume: 313.25
  Hydrophobic surface: 452.426  Hydrophilic surface: 128.753
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.