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ASINEX-ZINC00421907

 MMsINC code: MMs00134007
Type: Neutral
Formula: C14H16N2O4S
SMILES:   S(CC(OC1CCCCC1)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C14H16N2O4S/c17-12(19-10-5-2-1-3-6-10)9-21-14-16-15-13(20-14)11-7-4-8-18-11/h4,7-8,10H,1-3,5-6,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0763 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.358 g/mol  logS: -6.42181  SlogP: 3.2976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0214946  Sterimol/B1: 3.00293  Sterimol/B2: 3.20628  Sterimol/B3: 3.43029
  Sterimol/B4: 3.711  Sterimol/L: 19.9811 
 
 Surface and Volume Properties
  Accessible surface: 558.878  Positive charged surface: 323.429  Negative charged surface: 235.449  Volume: 276.5
  Hydrophobic surface: 402.652  Hydrophilic surface: 156.226
 
 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.