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ASINEX-ZINC01363658

 MMsINC code: MMs00247671
Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)Cc1sccc1
InChI:   InChI=1/C19H18ClN3O2S/c20-15-7-5-13(6-8-15)18-21-19(25-22-18)14-3-1-9-23(12-14)17(24)11-16-4-2-10-26-16/h2,4-8,10,14H,1,3,9,11-12H2/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=77.9619 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: 0.0514218  Sterimol/B1: 2.29713  Sterimol/B2: 3.12122  Sterimol/B3: 4.21181
  Sterimol/B4: 8.05869  Sterimol/L: 19.9782 
 
 Surface and Volume Properties
  Accessible surface: 644.463  Positive charged surface: 326.057  Negative charged surface: 318.406  Volume: 345.25
  Hydrophobic surface: 574.043  Hydrophilic surface: 70.42
 
 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.