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NCID-ZINC01763581

 MMsINC code: MMs02368588
Type: Neutral
Formula: C12H10S
SMILES:   s1cc2Cc3c(Cc2c1)cccc3
InChI:   InChI=1/C12H10S/c1-2-4-10-6-12-8-13-7-11(12)5-9(10)3-1/h1-4,7-8H,5-6H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.2251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.278 g/mol  logS: -2.99899  SlogP: 3.24304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412687  Sterimol/B1: 2.5427  Sterimol/B2: 3.08385  Sterimol/B3: 3.24787
  Sterimol/B4: 4.62964  Sterimol/L: 11.831 
 
 Surface and Volume Properties
  Accessible surface: 373.841  Positive charged surface: 189.349  Negative charged surface: 184.492  Volume: 184
  Hydrophobic surface: 373.841  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.