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NCID-ZINC01588260

 MMsINC code: MMs02243865
Type: Neutral
Formula: C16H14N2O2S
SMILES:   s1cccc1C1NC(Cc2c1[nH]c1c2cccc1)C(O)=O
InChI:   InChI=1/C16H14N2O2S/c19-16(20)12-8-10-9-4-1-2-5-11(9)17-14(10)15(18-12)13-6-3-7-21-13/h1-7,12,15,17-18H,8H2,(H,19,20)/t12-,15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.366 g/mol  logS: -3.32248  SlogP: 3.01317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0931522  Sterimol/B1: 3.48803  Sterimol/B2: 3.64467  Sterimol/B3: 4.604
  Sterimol/B4: 7.58951  Sterimol/L: 12.7663 
 
 Surface and Volume Properties
  Accessible surface: 510.265  Positive charged surface: 273.035  Negative charged surface: 231.387  Volume: 270.375
  Hydrophobic surface: 387.96  Hydrophilic surface: 122.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.