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ASINEX-ZINC01364471

 MMsINC code: MMs00248095
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)N1CC(CCC1)c1onc(n1)-c1sccc1
InChI:   InChI=1/C18H16ClN3O2S/c19-14-6-1-4-12(10-14)18(23)22-8-2-5-13(11-22)17-20-16(21-24-17)15-7-3-9-25-15/h1,3-4,6-7,9-10,13H,2,5,8,11H2/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0163 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: 0.0936924  Sterimol/B1: 2.32335  Sterimol/B2: 3.40643  Sterimol/B3: 5.45932
  Sterimol/B4: 8.86629  Sterimol/L: 15.5389 
 
 Surface and Volume Properties
  Accessible surface: 612.533  Positive charged surface: 295.909  Negative charged surface: 316.624  Volume: 324.875
  Hydrophobic surface: 530.031  Hydrophilic surface: 82.502
 
 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.