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ASINEX-ZINC01364464

 MMsINC code: MMs00248089
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccccc1C(=O)N1CC(CCC1)c1onc(n1)-c1sccc1
InChI:   InChI=1/C18H16ClN3O2S/c19-14-7-2-1-6-13(14)18(23)22-9-3-5-12(11-22)17-20-16(21-24-17)15-8-4-10-25-15/h1-2,4,6-8,10,12H,3,5,9,11H2/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=86.5682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -5.83702  SlogP: 4.4713  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964484  Sterimol/B1: 2.33729  Sterimol/B2: 3.32793  Sterimol/B3: 5.62522
  Sterimol/B4: 8.91496  Sterimol/L: 15.5556 
 
 Surface and Volume Properties
  Accessible surface: 602.349  Positive charged surface: 295.284  Negative charged surface: 307.065  Volume: 326.25
  Hydrophobic surface: 527.046  Hydrophilic surface: 75.303
 
 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.