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PUBCHEM-ZINC00339168

 MMsINC code: MMs02658731
Type: Neutral
Formula: C15H11ClS
SMILES:   Clc1cc2c(sc(-c3ccccc3)c2C)cc1
InChI:   InChI=1/C15H11ClS/c1-10-13-9-12(16)7-8-14(13)17-15(10)11-5-3-2-4-6-11/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.772 g/mol  logS: -6.17525  SlogP: 5.53012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398113  Sterimol/B1: 2.04315  Sterimol/B2: 2.22292  Sterimol/B3: 3.33842
  Sterimol/B4: 6.10034  Sterimol/L: 14.8491 
 
 Surface and Volume Properties
  Accessible surface: 455.641  Positive charged surface: 190.113  Negative charged surface: 259.868  Volume: 241.5
  Hydrophobic surface: 455.641  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.