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CHEMDIV-ZINC05036309

 MMsINC code: MMs00982122
Type: Neutral
Formula: C21H17ClN2OS
SMILES:   Clc1ccc(cc1)Cn1c2c(scc2)cc1C(=O)NCc1ccccc1
InChI:   InChI=1/C21H17ClN2OS/c22-17-8-6-16(7-9-17)14-24-18-10-11-26-20(18)12-19(24)21(25)23-13-15-4-2-1-3-5-15/h1-12H,13-14H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.899 g/mol  logS: -5.76048  SlogP: 5.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0835676  Sterimol/B1: 3.11454  Sterimol/B2: 4.58451  Sterimol/B3: 6.27902
  Sterimol/B4: 6.44647  Sterimol/L: 16.2898 
 
 Surface and Volume Properties
  Accessible surface: 634.746  Positive charged surface: 291.767  Negative charged surface: 342.979  Volume: 351.625
  Hydrophobic surface: 588.365  Hydrophilic surface: 46.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.