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ASINEX-ZINC00637111

 MMsINC code: MMs00144263
Type: Neutral
Formula: C15H11ClN2O3S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N)cc1)cccc2
InChI:   InChI=1/C15H11ClN2O3S2/c16-13-11-3-1-2-4-12(11)22-14(13)15(19)18-9-5-7-10(8-6-9)23(17,20)21/h1-8H,(H,18,19)(H2,17,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.849 g/mol  logS: -5.96912  SlogP: 3.4544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164459  Sterimol/B1: 3.16906  Sterimol/B2: 3.20212  Sterimol/B3: 4.10414
  Sterimol/B4: 4.62639  Sterimol/L: 18.2631 
 
 Surface and Volume Properties
  Accessible surface: 557.148  Positive charged surface: 235.595  Negative charged surface: 316.018  Volume: 292
  Hydrophobic surface: 394.454  Hydrophilic surface: 162.694
 
 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


MMs00144264
ASINEX-ZINC00637111