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IFLAB-ZINC03897017

 MMsINC code: MMs02006582
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc2sc(nc2cc1)NC(=O)c1ccc(OCCCC)cc1
InChI:   InChI=1/C18H17ClN2O2S/c1-2-3-10-23-14-7-4-12(5-8-14)17(22)21-18-20-15-9-6-13(19)11-16(15)24-18/h4-9,11H,2-3,10H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.9421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -6.47059  SlogP: 5.3809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00481407  Sterimol/B1: 2.3746  Sterimol/B2: 2.37674  Sterimol/B3: 3.44844
  Sterimol/B4: 5.81756  Sterimol/L: 22.5322 
 
 Surface and Volume Properties
  Accessible surface: 629.009  Positive charged surface: 339.307  Negative charged surface: 289.701  Volume: 327.875
  Hydrophobic surface: 523.946  Hydrophilic surface: 105.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.