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NCID-ZINC01603537

 MMsINC code: MMs02256195
Type: Neutral
Formula: C11H17O2PS2
SMILES:   S(CCOP(=S)(OCC)c1ccccc1)C
InChI:   InChI=1/C11H17O2PS2/c1-3-12-14(15,13-9-10-16-2)11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.5229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.361 g/mol  logS: -4.00761  SlogP: 3.0375  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102143  Sterimol/B1: 2.39246  Sterimol/B2: 2.78115  Sterimol/B3: 5.62747
  Sterimol/B4: 8.93194  Sterimol/L: 14.536 
 
 Surface and Volume Properties
  Accessible surface: 518.807  Positive charged surface: 295.65  Negative charged surface: 223.157  Volume: 256.875
  Hydrophobic surface: 390.872  Hydrophilic surface: 127.935
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.