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CHEMDIV-ZINC06820748

 MMsINC code: MMs01043813
Type: Neutral
Formula: C19H19NO2S
SMILES:   s1c2cc(n(c2cc1CC)Cc1ccc(cc1)C=C)C(OC)=O
InChI:   InChI=1/C19H19NO2S/c1-4-13-6-8-14(9-7-13)12-20-16-10-15(5-2)23-18(16)11-17(20)19(21)22-3/h4,6-11H,1,5,12H2,2-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.4628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.432 g/mol  logS: -5.10574  SlogP: 5.00947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0862725  Sterimol/B1: 3.0101  Sterimol/B2: 4.57861  Sterimol/B3: 5.88895
  Sterimol/B4: 7.12049  Sterimol/L: 14.5394 
 
 Surface and Volume Properties
  Accessible surface: 577.215  Positive charged surface: 339.925  Negative charged surface: 237.29  Volume: 321.125
  Hydrophobic surface: 466.58  Hydrophilic surface: 110.635
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.