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VITASM-ZINC04776381

 MMsINC code: MMs03964971
Type: Neutral
Formula: C10H8N2O3S
SMILES:   S(CC#CCO)c1oc(nn1)-c1occc1
InChI:   InChI=1/C10H8N2O3S/c13-5-1-2-7-16-10-12-11-9(15-10)8-4-3-6-14-8/h3-4,6,13H,5,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.251 g/mol  logS: -5.2682  SlogP: 1.41741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00574144  Sterimol/B1: 2.37479  Sterimol/B2: 2.37593  Sterimol/B3: 3.21762
  Sterimol/B4: 3.59425  Sterimol/L: 17.9318 
 
 Surface and Volume Properties
  Accessible surface: 467.412  Positive charged surface: 228.513  Negative charged surface: 238.899  Volume: 208.375
  Hydrophobic surface: 226.015  Hydrophilic surface: 241.397
 
 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.