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NCID-ZINC04362826

 MMsINC code: MMs02384009
Type: Neutral
Formula: C13H10S
SMILES:   SC1c2c(-c3c1cccc3)cccc2
InChI:   InChI=1/C13H10S/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13-14H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.289 g/mol  logS: -4.89568  SlogP: 3.7817  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0258793  Sterimol/B1: 2.74114  Sterimol/B2: 2.96928  Sterimol/B3: 3.25908
  Sterimol/B4: 6.20511  Sterimol/L: 12.0117 
 
 Surface and Volume Properties
  Accessible surface: 392.08  Positive charged surface: 188.677  Negative charged surface: 192.538  Volume: 197
  Hydrophobic surface: 344.306  Hydrophilic surface: 47.774
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.