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ASINEX-ZINC02677513

 MMsINC code: MMs00276169
Type: Neutral
Formula: C20H22N2O2S
SMILES:   s1c2c(CCCC2)c(C(=O)NCC=C)c1NC(=O)c1ccc(cc1)C
InChI:   InChI=1/C20H22N2O2S/c1-3-12-21-19(24)17-15-6-4-5-7-16(15)25-20(17)22-18(23)14-10-8-13(2)9-11-14/h3,8-11H,1,4-7,12H2,2H3,(H,21,24)(H,22,23)

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Potential Energy
Epot(MMFF94)=67.3218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.474 g/mol  logS: -5.52497  SlogP: 4.10336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397855  Sterimol/B1: 3.45778  Sterimol/B2: 3.62705  Sterimol/B3: 4.58352
  Sterimol/B4: 7.86773  Sterimol/L: 17.1077 
 
 Surface and Volume Properties
  Accessible surface: 641.173  Positive charged surface: 392.484  Negative charged surface: 248.689  Volume: 345.875
  Hydrophobic surface: 513.472  Hydrophilic surface: 127.701
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.