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ASINEX-ZINC01364010

 MMsINC code: MMs00247836
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccccc1-c1nc(on1)C1CCCN(C1)C(=O)Cc1sccc1
InChI:   InChI=1/C19H18ClN3O2S/c20-16-8-2-1-7-15(16)18-21-19(25-22-18)13-5-3-9-23(12-13)17(24)11-14-6-4-10-26-14/h1-2,4,6-8,10,13H,3,5,9,11-12H2/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.6615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.08261  SlogP: 4.40017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540356  Sterimol/B1: 2.39677  Sterimol/B2: 3.07245  Sterimol/B3: 5.41846
  Sterimol/B4: 7.23738  Sterimol/L: 18.8431 
 
 Surface and Volume Properties
  Accessible surface: 635.874  Positive charged surface: 336.489  Negative charged surface: 299.385  Volume: 345.125
  Hydrophobic surface: 575.487  Hydrophilic surface: 60.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.