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NCID-ZINC01644790

 MMsINC code: MMs02285810
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S(C)c1nc(Oc2ccccc2)c(cn1)C(OCC)=O
InChI:   InChI=1/C14H14N2O3S/c1-3-18-13(17)11-9-15-14(20-2)16-12(11)19-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -4.71379  SlogP: 3.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664582  Sterimol/B1: 3.1062  Sterimol/B2: 3.54391  Sterimol/B3: 3.57823
  Sterimol/B4: 8.55921  Sterimol/L: 15.288 
 
 Surface and Volume Properties
  Accessible surface: 549.992  Positive charged surface: 351.445  Negative charged surface: 198.547  Volume: 267.25
  Hydrophobic surface: 426.123  Hydrophilic surface: 123.869
 
 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.