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NCID-ZINC01719941

 MMsINC code: MMs02344955
Type: Neutral
Formula: C13H18NO4PS
SMILES:   S(C#N)c1c(cc(OP(OCC)(OCC)=O)cc1C)C
InChI:   InChI=1/C13H18NO4PS/c1-5-16-19(15,17-6-2)18-12-7-10(3)13(20-9-14)11(4)8-12/h7-8H,5-6H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.33 g/mol  logS: -3.99811  SlogP: 3.36632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548574  Sterimol/B1: 2.2871  Sterimol/B2: 2.35594  Sterimol/B3: 4.40449
  Sterimol/B4: 8.09171  Sterimol/L: 16.225 
 
 Surface and Volume Properties
  Accessible surface: 546.853  Positive charged surface: 307.333  Negative charged surface: 239.519  Volume: 289.875
  Hydrophobic surface: 374.786  Hydrophilic surface: 172.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.