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PUBCHEM-ZINC06582293

 MMsINC code: MMs03808135
Type: Neutral
Formula: C16H12ClNOS
SMILES:   Clc1c2c(ccc1)C(=O)N1CCSC12c1ccccc1
InChI:   InChI=1/C16H12ClNOS/c17-13-8-4-7-12-14(13)16(11-5-2-1-3-6-11)18(15(12)19)9-10-20-16/h1-8H,9-10H2/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.4074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.797 g/mol  logS: -5.24629  SlogP: 4.0552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.316649  Sterimol/B1: 2.18648  Sterimol/B2: 3.41716  Sterimol/B3: 5.14009
  Sterimol/B4: 7.10612  Sterimol/L: 11.8883 
 
 Surface and Volume Properties
  Accessible surface: 469.156  Positive charged surface: 240.76  Negative charged surface: 228.396  Volume: 268.875
  Hydrophobic surface: 402.839  Hydrophilic surface: 66.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.