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PUBCHEM-ZINC03635672

 MMsINC code: MMs03029659
Type: Neutral
Formula: C8H10NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC)C
InChI:   InChI=1/C8H10NO4PS/c1-12-14(2,15)13-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.211 g/mol  logS: -3.35697  SlogP: 2.5593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503501  Sterimol/B1: 3.09491  Sterimol/B2: 3.29203  Sterimol/B3: 3.64626
  Sterimol/B4: 4.12008  Sterimol/L: 13.7832 
 
 Surface and Volume Properties
  Accessible surface: 413.968  Positive charged surface: 200.299  Negative charged surface: 213.67  Volume: 201
  Hydrophobic surface: 245.711  Hydrophilic surface: 168.257
 
 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.