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CHEMDIV-ZINC05085018

 MMsINC code: MMs00988714
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1c2n(CC(=O)Nc3ccc(cc3)C(C)C)c(cc2cc1)C(OC)=O
InChI:   InChI=1/C19H20N2O3S/c1-12(2)13-4-6-15(7-5-13)20-17(22)11-21-16(19(23)24-3)10-14-8-9-25-18(14)21/h4-10,12H,11H2,1-3H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -6.02248  SlogP: 4.5179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757468  Sterimol/B1: 3.38011  Sterimol/B2: 4.3651  Sterimol/B3: 5.22883
  Sterimol/B4: 7.05222  Sterimol/L: 16.4488 
 
 Surface and Volume Properties
  Accessible surface: 624.272  Positive charged surface: 377.387  Negative charged surface: 241.455  Volume: 337.25
  Hydrophobic surface: 515.189  Hydrophilic surface: 109.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.