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CHEMBRIDGE-ZINC00456642

 MMsINC code: MMs00621139
Type: Neutral
Formula: C16H16N2O2S
SMILES:   S=C(Nc1ccc(cc1O)C)NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C16H16N2O2S/c1-10-3-6-12(7-4-10)15(20)18-16(21)17-13-8-5-11(2)9-14(13)19/h3-9,19H,1-2H3,(H2,17,18,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -5.40425  SlogP: 3.13584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177738  Sterimol/B1: 2.78122  Sterimol/B2: 2.92558  Sterimol/B3: 3.89096
  Sterimol/B4: 4.54211  Sterimol/L: 18.3638 
 
 Surface and Volume Properties
  Accessible surface: 547.615  Positive charged surface: 312.486  Negative charged surface: 235.13  Volume: 284
  Hydrophobic surface: 395.543  Hydrophilic surface: 152.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.