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KEYORGANICS-ZINC01403449

 MMsINC code: MMs02108089
Type: Neutral
Formula: C15H14N2O3S
SMILES:   s1c2nccc(OC)c2c(-n2cccc2)c1C(OCC)=O
InChI:   InChI=1/C15H14N2O3S/c1-3-20-15(18)13-12(17-8-4-5-9-17)11-10(19-2)6-7-16-14(11)21-13/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.6829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.354 g/mol  logS: -3.465  SlogP: 3.2723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0430336  Sterimol/B1: 3.31896  Sterimol/B2: 3.4861  Sterimol/B3: 4.51769
  Sterimol/B4: 6.67626  Sterimol/L: 14.7777 
 
 Surface and Volume Properties
  Accessible surface: 520.417  Positive charged surface: 346.662  Negative charged surface: 168.915  Volume: 275.5
  Hydrophobic surface: 433.746  Hydrophilic surface: 86.671
 
 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.