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CHEMDIV-ZINC06820728

 MMsINC code: MMs01043803
Type: Neutral
Formula: C17H15NO2S
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(cc1)C=C)C(OC)=O
InChI:   InChI=1/C17H15NO2S/c1-3-12-4-6-13(7-5-12)11-18-14-8-9-21-16(14)10-15(18)17(19)20-2/h3-10H,1,11H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -4.59058  SlogP: 4.4471  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125905  Sterimol/B1: 2.1991  Sterimol/B2: 3.1951  Sterimol/B3: 4.3281
  Sterimol/B4: 9.6159  Sterimol/L: 14.1754 
 
 Surface and Volume Properties
  Accessible surface: 525.542  Positive charged surface: 272.137  Negative charged surface: 253.405  Volume: 285.125
  Hydrophobic surface: 437.097  Hydrophilic surface: 88.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.