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AURORAFEINCHEMIE-ZINC06745263

 MMsINC code: MMs00481017
Type: Neutral
Formula: C13H13NO3S2
SMILES:   s1cccc1/C(=N/OS(=O)(=O)c1ccc(cc1)C)/C
InChI:   InChI=1/C13H13NO3S2/c1-10-5-7-12(8-6-10)19(15,16)17-14-11(2)13-4-3-9-18-13/h3-9H,1-2H3/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.383 g/mol  logS: -4.25224  SlogP: 3.18602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107116  Sterimol/B1: 2.74132  Sterimol/B2: 2.85758  Sterimol/B3: 5.34487
  Sterimol/B4: 6.9555  Sterimol/L: 14.3339 
 
 Surface and Volume Properties
  Accessible surface: 513.55  Positive charged surface: 232.026  Negative charged surface: 281.523  Volume: 259.625
  Hydrophobic surface: 435.798  Hydrophilic surface: 77.752
 
 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.