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CHEMBRIDGE-ZINC04808388

 MMsINC code: MMs00787864
Type: Neutral
Formula: C19H20N2O2S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)CCOCC)cc1)C
InChI:   InChI=1/C19H20N2O2S/c1-3-23-11-10-18(22)20-15-7-5-14(6-8-15)19-21-16-9-4-13(2)12-17(16)24-19/h4-9,12H,3,10-11H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.447 g/mol  logS: -5.78343  SlogP: 4.63682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00897206  Sterimol/B1: 2.7889  Sterimol/B2: 3.04223  Sterimol/B3: 3.22189
  Sterimol/B4: 5.35952  Sterimol/L: 22.7363 
 
 Surface and Volume Properties
  Accessible surface: 645.012  Positive charged surface: 410.547  Negative charged surface: 234.465  Volume: 328.375
  Hydrophobic surface: 546.44  Hydrophilic surface: 98.572
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.