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ASINEX-ZINC00664512

 MMsINC code: MMs00146972
Type: Neutral
Formula: C20H24N2O3S
SMILES:   S(=O)(=O)(NCC(=O)N1CCc2c(C1)cccc2)c1c(cc(cc1C)C)C
InChI:   InChI=1/C20H24N2O3S/c1-14-10-15(2)20(16(3)11-14)26(24,25)21-12-19(23)22-9-8-17-6-4-5-7-18(17)13-22/h4-7,10-11,21H,8-9,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.9853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.489 g/mol  logS: -4.03607  SlogP: 2.74143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143  Sterimol/B1: 2.30075  Sterimol/B2: 3.29916  Sterimol/B3: 5.61453
  Sterimol/B4: 8.17042  Sterimol/L: 14.366 
 
 Surface and Volume Properties
  Accessible surface: 615.56  Positive charged surface: 370.933  Negative charged surface: 244.628  Volume: 350.875
  Hydrophobic surface: 517.075  Hydrophilic surface: 98.485
 
 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.