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ASINEX-ZINC00858915

 MMsINC code: MMs00196466
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCC(=O)N1CCOCC1
InChI:   InChI=1/C20H19N3O3S2/c24-17-4-2-1-3-14(17)12-21-15-5-6-16-18(11-15)28-20(22-16)27-13-19(25)23-7-9-26-10-8-23/h1-6,11-12,24H,7-10,13H2/b21-12+

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Potential Energy
Epot(MMFF94)=95.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.61398  SlogP: 3.7034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184382  Sterimol/B1: 2.25396  Sterimol/B2: 2.91389  Sterimol/B3: 4.17615
  Sterimol/B4: 6.86257  Sterimol/L: 22.8215 
 
 Surface and Volume Properties
  Accessible surface: 694.403  Positive charged surface: 434.249  Negative charged surface: 260.154  Volume: 368.875
  Hydrophobic surface: 538.773  Hydrophilic surface: 155.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.