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NCID-ZINC01737456

 MMsINC code: MMs02358413
Type: Neutral
Formula: C16H17O4PS2
SMILES:   S(P(=S)(Oc1ccccc1)Oc1ccccc1)CCC(OC)=O
InChI:   InChI=1/C16H17O4PS2/c1-18-16(17)12-13-23-21(22,19-14-8-4-2-5-9-14)20-15-10-6-3-7-11-15/h2-11H,12-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.414 g/mol  logS: -5.66271  SlogP: 4.6652  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0782711  Sterimol/B1: 2.22393  Sterimol/B2: 2.5234  Sterimol/B3: 4.31834
  Sterimol/B4: 11.1846  Sterimol/L: 13.6276 
 
 Surface and Volume Properties
  Accessible surface: 574.429  Positive charged surface: 320.066  Negative charged surface: 254.363  Volume: 324
  Hydrophobic surface: 447.171  Hydrophilic surface: 127.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.