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NCID-ZINC04522201

 MMsINC code: MMs02389021
Type: Neutral
Formula: C11H10S
SMILES:   SCc1c2c(ccc1)cccc2
InChI:   InChI=1/C11H10S/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.267 g/mol  logS: -4.22478  SlogP: 3.536  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0455873  Sterimol/B1: 2.42814  Sterimol/B2: 3.43789  Sterimol/B3: 3.44884
  Sterimol/B4: 6.16711  Sterimol/L: 10.5 
 
 Surface and Volume Properties
  Accessible surface: 369.659  Positive charged surface: 189.103  Negative charged surface: 170.617  Volume: 175.5
  Hydrophobic surface: 312.597  Hydrophilic surface: 57.062
 
 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.