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MAYBRIDGE-ZINC01027848

 MMsINC code: MMs02148899
Type: Neutral
Formula: C16H12ClNO4S3
SMILES:   Clc1ccc(S(=O)(=O)Nc2cc(sc2C(OC)=O)-c2sccc2)cc1
InChI:   InChI=1/C16H12ClNO4S3/c1-22-16(19)15-12(9-14(24-15)13-3-2-8-23-13)18-25(20,21)11-6-4-10(17)5-7-11/h2-9,18H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.0712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.926 g/mol  logS: -5.98714  SlogP: 4.7174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203997  Sterimol/B1: 2.28431  Sterimol/B2: 4.39635  Sterimol/B3: 5.72861
  Sterimol/B4: 10.5061  Sterimol/L: 13.8917 
 
 Surface and Volume Properties
  Accessible surface: 602.597  Positive charged surface: 259.239  Negative charged surface: 343.357  Volume: 330.625
  Hydrophobic surface: 498.437  Hydrophilic surface: 104.16
 
 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.