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IFLAB-ZINC04315800

 MMsINC code: MMs02039772
Type: Neutral
Formula: C18H15Cl2N3OS
SMILES:   Clc1ccccc1C(=O)NCCSc1[nH]c(cn1)-c1ccc(Cl)cc1
InChI:   InChI=1/C18H15Cl2N3OS/c19-13-7-5-12(6-8-13)16-11-22-18(23-16)25-10-9-21-17(24)14-3-1-2-4-15(14)20/h1-8,11H,9-10H2,(H,21,24)(H,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.31 g/mol  logS: -7.41647  SlogP: 4.9056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00250714  Sterimol/B1: 2.37236  Sterimol/B2: 2.37821  Sterimol/B3: 2.55009
  Sterimol/B4: 6.48843  Sterimol/L: 22.4763 
 
 Surface and Volume Properties
  Accessible surface: 647.764  Positive charged surface: 309.414  Negative charged surface: 338.35  Volume: 344.5
  Hydrophobic surface: 534.538  Hydrophilic surface: 113.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.