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PUBCHEM-ZINC02773476

 MMsINC code: MMs02921852
Type: Neutral
Formula: C19H14ClN3O3S3
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)Nc3sccn3)cc1)cc(cc2)C
InChI:   InChI=1/C19H14ClN3O3S3/c1-11-2-7-14-15(10-11)28-17(16(14)20)18(24)22-12-3-5-13(6-4-12)29(25,26)23-19-21-8-9-27-19/h2-10H,1H3,(H,21,23)(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.8049 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.99 g/mol  logS: -7.34964  SlogP: 5.37272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208229  Sterimol/B1: 3.26331  Sterimol/B2: 3.78483  Sterimol/B3: 3.80259
  Sterimol/B4: 6.71167  Sterimol/L: 19.9118 
 
 Surface and Volume Properties
  Accessible surface: 669.109  Positive charged surface: 308.227  Negative charged surface: 355.214  Volume: 373
  Hydrophobic surface: 523.406  Hydrophilic surface: 145.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.