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MAYBRIDGE-ZINC04394659

 MMsINC code: MMs02174699
Type: Neutral
Formula: C18H12ClN3O3S
SMILES:   Clc1ccccc1S(=O)(=O)n1nccc1-c1onc(c1)-c1ccccc1
InChI:   InChI=1/C18H12ClN3O3S/c19-14-8-4-5-9-18(14)26(23,24)22-16(10-11-20-22)17-12-15(21-25-17)13-6-2-1-3-7-13/h1-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.831 g/mol  logS: -5.90168  SlogP: 4.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608121  Sterimol/B1: 3.053  Sterimol/B2: 4.41864  Sterimol/B3: 4.64451
  Sterimol/B4: 6.8617  Sterimol/L: 16.0434 
 
 Surface and Volume Properties
  Accessible surface: 576.243  Positive charged surface: 269.322  Negative charged surface: 306.92  Volume: 325.25
  Hydrophobic surface: 492.755  Hydrophilic surface: 83.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.