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ASINEX-ZINC01333691

 MMsINC code: MMs00238338
Type: Neutral
Formula: C20H24N2O2S2
SMILES:   s1cccc1C(N(C(=O)Cc1sccc1)C1CC1)C(=O)NC1CCCC1
InChI:   InChI=1/C20H24N2O2S2/c23-18(13-16-7-3-11-25-16)22(15-9-10-15)19(17-8-4-12-26-17)20(24)21-14-5-1-2-6-14/h3-4,7-8,11-12,14-15,19H,1-2,5-6,9-10,13H2,(H,21,24)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=119.635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -4.5486  SlogP: 4.23867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181147  Sterimol/B1: 2.47524  Sterimol/B2: 4.94844  Sterimol/B3: 5.58976
  Sterimol/B4: 8.53268  Sterimol/L: 16.9154 
 
 Surface and Volume Properties
  Accessible surface: 641.827  Positive charged surface: 376.685  Negative charged surface: 265.142  Volume: 369.875
  Hydrophobic surface: 574.526  Hydrophilic surface: 67.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.