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PUBCHEM-ZINC00315186

 MMsINC code: MMs02652761
Type: Neutral
Formula: C17H11NO2S2
SMILES:   S(C=1c2c(S(=O)(=O)C=1)cccc2)c1c2ncccc2ccc1
InChI:   InChI=1/C17H11NO2S2/c19-22(20)11-15(13-7-1-2-9-16(13)22)21-14-8-3-5-12-6-4-10-18-17(12)14/h1-11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.412 g/mol  logS: -5.39037  SlogP: 4.1128  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133875  Sterimol/B1: 2.40155  Sterimol/B2: 2.41398  Sterimol/B3: 5.47525
  Sterimol/B4: 7.01393  Sterimol/L: 14.4146 
 
 Surface and Volume Properties
  Accessible surface: 511.535  Positive charged surface: 246.106  Negative charged surface: 260.158  Volume: 280.625
  Hydrophobic surface: 392.337  Hydrophilic surface: 119.198
 
 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.