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CHEMDIV-ZINC00429595

 MMsINC code: MMs00853392
Type: Neutral
Formula: C15H12N2O2S
SMILES:   s1c2c(cc1C(=O)NC1CC1)c(O)nc1c2cccc1
InChI:   InChI=1/C15H12N2O2S/c18-14-10-7-12(15(19)16-8-5-6-8)20-13(10)9-3-1-2-4-11(9)17-14/h1-4,7-8H,5-6H2,(H,16,19)(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.339 g/mol  logS: -4.27459  SlogP: 3.0473  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0158639  Sterimol/B1: 2.54852  Sterimol/B2: 2.69175  Sterimol/B3: 2.92806
  Sterimol/B4: 7.69534  Sterimol/L: 15.7908 
 
 Surface and Volume Properties
  Accessible surface: 508.286  Positive charged surface: 267.126  Negative charged surface: 230.089  Volume: 258.375
  Hydrophobic surface: 337.885  Hydrophilic surface: 170.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.