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CHEMBRIDGE-ZINC00437984

 MMsINC code: MMs00615086
Type: Neutral
Formula: C17H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)CC)cccc2
InChI:   InChI=1/C17H14ClNOS/c1-2-11-7-9-12(10-8-11)19-17(20)16-15(18)13-5-3-4-6-14(13)21-16/h3-10H,2H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.824 g/mol  logS: -6.73165  SlogP: 5.36937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017645  Sterimol/B1: 2.36593  Sterimol/B2: 3.76258  Sterimol/B3: 3.93178
  Sterimol/B4: 4.7102  Sterimol/L: 18.167 
 
 Surface and Volume Properties
  Accessible surface: 542.479  Positive charged surface: 267.447  Negative charged surface: 270.144  Volume: 288.875
  Hydrophobic surface: 487.11  Hydrophilic surface: 55.369
 
 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.