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IFLAB-ZINC04315468

MMsINC code: MMs02039607

Type: Neutral
Formula: C19H18ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)NCCSc1[nH]c(cn1)-c1ccc(OC)cc1
InChI:   InChI=1/C19H18ClN3O2S/c1-25-16-8-4-13(5-9-16)17-12-22-19(23-17)26-11-10-21-18(24)14-2-6-15(20)7-3-14/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=67.2979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.891 g/mol  logS: -6.73256  SlogP: 4.2608  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00285052  Sterimol/B1: 2.37518  Sterimol/B2: 2.37635  Sterimol/B3: 3.87306
  Sterimol/B4: 4.81508  Sterimol/L: 24.0967 
 
 Surface and Volume Properties
  Accessible surface: 675.672  Positive charged surface: 386.149  Negative charged surface: 289.523  Volume: 353.625
  Hydrophobic surface: 541.221  Hydrophilic surface: 134.451
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.