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KEYORGANICS-ZINC01382039

 MMsINC code: MMs02093988
Type: Neutral
Formula: C11H12N2O3S
SMILES:   s1c2nccc(OC)c2c(N)c1C(OCC)=O
InChI:   InChI=1/C11H12N2O3S/c1-3-16-11(14)9-8(12)7-6(15-2)4-5-13-10(7)17-9/h4-5H,3,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.294 g/mol  logS: -3.02479  SlogP: 2.0638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115053  Sterimol/B1: 2.37581  Sterimol/B2: 2.37628  Sterimol/B3: 4.16997
  Sterimol/B4: 4.54996  Sterimol/L: 14.7324 
 
 Surface and Volume Properties
  Accessible surface: 456.235  Positive charged surface: 318.321  Negative charged surface: 131.965  Volume: 221
  Hydrophobic surface: 333.129  Hydrophilic surface: 123.106
 
 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.