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ASINEX-ZINC00810235

 MMsINC code: MMs00174983
Type: Neutral
Formula: C18H14N2O2S2
SMILES:   s1c2cc(NS(=O)(=O)c3cc4c(cc3)cccc4)ccc2nc1C
InChI:   InChI=1/C18H14N2O2S2/c1-12-19-17-9-7-15(11-18(17)23-12)20-24(21,22)16-8-6-13-4-2-3-5-14(13)10-16/h2-11,20H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.454 g/mol  logS: -5.602  SlogP: 4.55872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147361  Sterimol/B1: 3.29076  Sterimol/B2: 3.47911  Sterimol/B3: 4.66164
  Sterimol/B4: 8.13755  Sterimol/L: 14.364 
 
 Surface and Volume Properties
  Accessible surface: 567.74  Positive charged surface: 277.018  Negative charged surface: 280.658  Volume: 308.75
  Hydrophobic surface: 466.244  Hydrophilic surface: 101.496
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.