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ASINEX-ZINC00640407

 MMsINC code: MMs00144638
Type: Neutral
Formula: C21H20N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)C(C(=O)NC(C)c1ccccc1)C
InChI:   InChI=1/C21H20N2O3S/c1-14(16-8-4-3-5-9-16)22-21(24)15(2)23-18-12-6-10-17-11-7-13-19(20(17)18)27(23,25)26/h3-15H,1-2H3,(H,22,24)/t14-,15-/m0/s1

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Potential Energy
Epot(MMFF94)=100.473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.94957  SlogP: 3.7099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0913334  Sterimol/B1: 2.189  Sterimol/B2: 3.93068  Sterimol/B3: 5.87169
  Sterimol/B4: 6.68712  Sterimol/L: 17.9248 
 
 Surface and Volume Properties
  Accessible surface: 616.11  Positive charged surface: 311.872  Negative charged surface: 293.983  Volume: 350.125
  Hydrophobic surface: 494.481  Hydrophilic surface: 121.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.