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KEYORGANICS-ZINC01399448

 MMsINC code: MMs02105488
Type: Neutral
Formula: C16H11N3O2S2
SMILES:   s1cccc1C=1n2ncc(S(=O)(=O)c3ccccc3)c2N=CC=1
InChI:   InChI=1/C16H11N3O2S2/c20-23(21,12-5-2-1-3-6-12)15-11-18-19-13(8-9-17-16(15)19)14-7-4-10-22-14/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.415 g/mol  logS: -4.44236  SlogP: 3.19979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121022  Sterimol/B1: 2.74068  Sterimol/B2: 3.38089  Sterimol/B3: 5.90047
  Sterimol/B4: 5.94661  Sterimol/L: 15.3439 
 
 Surface and Volume Properties
  Accessible surface: 544.948  Positive charged surface: 267.223  Negative charged surface: 277.725  Volume: 291.75
  Hydrophobic surface: 449.175  Hydrophilic surface: 95.773
 
 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.