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PUBCHEM-ZINC05860318

 MMsINC code: MMs03421745
Type: Neutral
Formula: C12H16NO2PS2
SMILES:   S(P(=S)(OCC)OCC)C(C#N)c1ccccc1
InChI:   InChI=1/C12H16NO2PS2/c1-3-14-16(17,15-4-2)18-12(10-13)11-8-6-5-7-9-11/h5-9,12H,3-4H2,1-2H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.3795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.371 g/mol  logS: -4.76815  SlogP: 4.37748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103531  Sterimol/B1: 2.47125  Sterimol/B2: 3.11395  Sterimol/B3: 5.28864
  Sterimol/B4: 9.71817  Sterimol/L: 13.3135 
 
 Surface and Volume Properties
  Accessible surface: 524.89  Positive charged surface: 279.491  Negative charged surface: 245.399  Volume: 276.375
  Hydrophobic surface: 349.461  Hydrophilic surface: 175.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.