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CHEMDIV-ZINC05036354

 MMsINC code: MMs00982144
Type: Neutral
Formula: C19H21ClN2O2S
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCCCOCC
InChI:   InChI=1/C19H21ClN2O2S/c1-2-24-10-3-9-21-19(23)17-12-18-16(8-11-25-18)22(17)13-14-4-6-15(20)7-5-14/h4-8,11-12H,2-3,9-10,13H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.908 g/mol  logS: -4.6642  SlogP: 4.8273  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423391  Sterimol/B1: 3.30543  Sterimol/B2: 4.39145  Sterimol/B3: 6.1194
  Sterimol/B4: 6.9121  Sterimol/L: 18.214 
 
 Surface and Volume Properties
  Accessible surface: 662.088  Positive charged surface: 369.008  Negative charged surface: 293.08  Volume: 355.75
  Hydrophobic surface: 587.683  Hydrophilic surface: 74.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.