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PUBCHEM-ZINC00582534

 MMsINC code: MMs02710061
Type: Neutral
Formula: C11H14N2O2S
SMILES:   S(CC(OC)=O)c1nc(c2CCCc2n1)C
InChI:   InChI=1/C11H14N2O2S/c1-7-8-4-3-5-9(8)13-11(12-7)16-6-10(14)15-2/h3-6H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.7503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.311 g/mol  logS: -3.20603  SlogP: 1.53876  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0223726  Sterimol/B1: 1.969  Sterimol/B2: 2.59837  Sterimol/B3: 2.90127
  Sterimol/B4: 6.649  Sterimol/L: 15.6329 
 
 Surface and Volume Properties
  Accessible surface: 467.349  Positive charged surface: 329.569  Negative charged surface: 137.78  Volume: 222.25
  Hydrophobic surface: 360.371  Hydrophilic surface: 106.978
 
 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.