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PUBCHEM-ZINC05648536

 MMsINC code: MMs03335010
Type: Neutral
Formula: C10H15OPS2
SMILES:   S(P(=S)(Oc1ccccc1)C)CCC
InChI:   InChI=1/C10H15OPS2/c1-3-9-14-12(2,13)11-10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.64 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.335 g/mol  logS: -3.94496  SlogP: 4.1479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0700768  Sterimol/B1: 2.26763  Sterimol/B2: 3.47492  Sterimol/B3: 4.4607
  Sterimol/B4: 5.03615  Sterimol/L: 14.0632 
 
 Surface and Volume Properties
  Accessible surface: 453.073  Positive charged surface: 243.898  Negative charged surface: 209.175  Volume: 232.125
  Hydrophobic surface: 324.446  Hydrophilic surface: 128.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.