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PUBCHEM-ZINC03602558

 MMsINC code: MMs03019342
Type: Neutral
Formula: C11H16NO5PS
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(OCC)=O)CCC
InChI:   InChI=1/C11H16NO5PS/c1-3-9-19-18(15,16-4-2)17-11-7-5-10(6-8-11)12(13)14/h5-8H,3-4,9H2,1-2H3/t18-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.291 g/mol  logS: -4.06368  SlogP: 3.1912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605519  Sterimol/B1: 2.19014  Sterimol/B2: 2.1945  Sterimol/B3: 4.5963
  Sterimol/B4: 8.00287  Sterimol/L: 15.0385 
 
 Surface and Volume Properties
  Accessible surface: 509.442  Positive charged surface: 263.282  Negative charged surface: 246.16  Volume: 262.75
  Hydrophobic surface: 309.84  Hydrophilic surface: 199.602
 
 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.