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MAYBRIDGE-ZINC01027843

 MMsINC code: MMs02148897
Type: Neutral
Formula: C18H16ClNO4S3
SMILES:   Clc1cc(C)c(S(=O)(=O)Nc2cc(sc2C(OC)=O)-c2sccc2)cc1C
InChI:   InChI=1/C18H16ClNO4S3/c1-10-8-16(11(2)7-12(10)19)27(22,23)20-13-9-15(14-5-4-6-25-14)26-17(13)18(21)24-3/h4-9,20H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.4771 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.98 g/mol  logS: -6.30808  SlogP: 5.33424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.211529  Sterimol/B1: 2.36698  Sterimol/B2: 3.90372  Sterimol/B3: 5.88654
  Sterimol/B4: 10.5317  Sterimol/L: 13.891 
 
 Surface and Volume Properties
  Accessible surface: 628.264  Positive charged surface: 299.19  Negative charged surface: 329.074  Volume: 363.375
  Hydrophobic surface: 534.523  Hydrophilic surface: 93.741
 
 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.