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KEYORGANICS-ZINC01392856

 MMsINC code: MMs02100981
Type: Neutral
Formula: C16H13NO4S2
SMILES:   s1c2c(cc1C(OC)=O)cc(NS(=O)(=O)c1ccccc1)cc2
InChI:   InChI=1/C16H13NO4S2/c1-21-16(18)15-10-11-9-12(7-8-14(11)22-15)17-23(19,20)13-5-3-2-4-6-13/h2-10,17H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.415 g/mol  logS: -5.0818  SlogP: 3.4887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110311  Sterimol/B1: 3.80428  Sterimol/B2: 3.81717  Sterimol/B3: 4.42275
  Sterimol/B4: 5.24205  Sterimol/L: 15.6668 
 
 Surface and Volume Properties
  Accessible surface: 560.063  Positive charged surface: 293.93  Negative charged surface: 261.128  Volume: 294.5
  Hydrophobic surface: 434.736  Hydrophilic surface: 125.327
 
 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.