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PUBCHEM-ZINC01286649

 MMsINC code: MMs02794612
Type: Neutral
Formula: C11H14N2O2S
SMILES:   S(CC(OCC)=O)c1ncnc2c1CCC2
InChI:   InChI=1/C11H14N2O2S/c1-2-15-10(14)6-16-11-8-4-3-5-9(8)12-7-13-11/h7H,2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -2.92937  SlogP: 1.62044  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0195436  Sterimol/B1: 2.67992  Sterimol/B2: 2.80393  Sterimol/B3: 3.82413
  Sterimol/B4: 4.85966  Sterimol/L: 15.8539 
 
 Surface and Volume Properties
  Accessible surface: 470.253  Positive charged surface: 339.767  Negative charged surface: 130.486  Volume: 222.875
  Hydrophobic surface: 319.025  Hydrophilic surface: 151.228
 
 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.