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ASINEX-ZINC02756915

 MMsINC code: MMs00277611
Type: Neutral
Formula: C16H19ClN2O2S
SMILES:   Clc1c2c(sc1C(=O)NCCCN1CCOCC1)cccc2
InChI:   InChI=1/C16H19ClN2O2S/c17-14-12-4-1-2-5-13(12)22-15(14)16(20)18-6-3-7-19-8-10-21-11-9-19/h1-2,4-5H,3,6-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.859 g/mol  logS: -4.30979  SlogP: 3.0068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188697  Sterimol/B1: 3.12441  Sterimol/B2: 3.24574  Sterimol/B3: 4.17411
  Sterimol/B4: 5.23687  Sterimol/L: 19.2901 
 
 Surface and Volume Properties
  Accessible surface: 589.5  Positive charged surface: 374.406  Negative charged surface: 209.558  Volume: 307.75
  Hydrophobic surface: 535.116  Hydrophilic surface: 54.384
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00277612
ASINEX-ZINC02756915