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PUBCHEM-ZINC05648538

 MMsINC code: MMs03335011
Type: Neutral
Formula: C12H15OPS3
SMILES:   s1cc(OP(SCCC)(=S)C)c2c1cccc2
InChI:   InChI=1/C12H15OPS3/c1-3-8-17-14(2,15)13-11-9-16-12-7-5-4-6-10(11)12/h4-7,9H,3,8H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.423 g/mol  logS: -5.44539  SlogP: 5.3626  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0579953  Sterimol/B1: 2.35738  Sterimol/B2: 4.13367  Sterimol/B3: 4.87066
  Sterimol/B4: 4.91001  Sterimol/L: 15.1007 
 
 Surface and Volume Properties
  Accessible surface: 497.572  Positive charged surface: 238.877  Negative charged surface: 255.717  Volume: 269
  Hydrophobic surface: 372.79  Hydrophilic surface: 124.782
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.