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KEYORGANICS-ZINC01392434

 MMsINC code: MMs02100677
Type: Neutral
Formula: C16H13NO3S
SMILES:   S(=O)(=O)(Cc1onc(c1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C16H13NO3S/c18-21(19,15-9-5-2-6-10-15)12-14-11-16(17-20-14)13-7-3-1-4-8-13/h1-11H,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1383 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.35 g/mol  logS: -4.48792  SlogP: 3.5819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0175497  Sterimol/B1: 3.02845  Sterimol/B2: 3.12823  Sterimol/B3: 3.45049
  Sterimol/B4: 4.5878  Sterimol/L: 17.774 
 
 Surface and Volume Properties
  Accessible surface: 527.418  Positive charged surface: 248.668  Negative charged surface: 278.75  Volume: 271.375
  Hydrophobic surface: 444.353  Hydrophilic surface: 83.065
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.