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ASINEX-ZINC02871018

 MMsINC code: MMs00279915
Type: Neutral
Formula: C9H10N2O3S
SMILES:   S(=O)(=O)(NCC#N)c1ccc(OC)cc1
InChI:   InChI=1/C9H10N2O3S/c1-14-8-2-4-9(5-3-8)15(12,13)11-7-6-10/h2-5,11H,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6963 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.256 g/mol  logS: -1.65061  SlogP: 0.497084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105119  Sterimol/B1: 2.94013  Sterimol/B2: 3.3808  Sterimol/B3: 4.25809
  Sterimol/B4: 5.16942  Sterimol/L: 13.6825 
 
 Surface and Volume Properties
  Accessible surface: 418.721  Positive charged surface: 238.856  Negative charged surface: 179.865  Volume: 194.75
  Hydrophobic surface: 233.757  Hydrophilic surface: 184.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.