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ASINEX-ZINC01057519

 MMsINC code: MMs00228254
Type: Neutral
Formula: C19H22N2O3S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCOCC2)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C19H22N2O3S2/c1-12-4-5-13-15(11-12)26-18(20-17(22)14-3-2-10-25-14)16(13)19(23)21-6-8-24-9-7-21/h2-3,10,12H,4-9,11H2,1H3,(H,20,22)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=82.6717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.528 g/mol  logS: -5.0622  SlogP: 3.65904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075307  Sterimol/B1: 4.03719  Sterimol/B2: 4.20738  Sterimol/B3: 4.28296
  Sterimol/B4: 7.96033  Sterimol/L: 16.932 
 
 Surface and Volume Properties
  Accessible surface: 608.942  Positive charged surface: 388.028  Negative charged surface: 220.914  Volume: 354.375
  Hydrophobic surface: 517.783  Hydrophilic surface: 91.159
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.