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NCID-ZINC01765085

 MMsINC code: MMs02369324
Type: Neutral
Formula: C8H9PS2
SMILES:   S1P(SCC1)c1ccccc1
InChI:   InChI=1/C8H9PS2/c1-2-4-8(5-3-1)9-10-6-7-11-9/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.266 g/mol  logS: -3.43204  SlogP: 3.1038  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.065404  Sterimol/B1: 2.86913  Sterimol/B2: 3.44992  Sterimol/B3: 3.69228
  Sterimol/B4: 4.31096  Sterimol/L: 11.4032 
 
 Surface and Volume Properties
  Accessible surface: 375.981  Positive charged surface: 215.128  Negative charged surface: 160.853  Volume: 179.25
  Hydrophobic surface: 301.17  Hydrophilic surface: 74.811
 
 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.