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PUBCHEM-ZINC03638758

 MMsINC code: MMs03030545
Type: Neutral
Formula: C8H10NO3PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(C)C
InChI:   InChI=1/C8H10NO3PS/c1-13(2,14)12-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.212 g/mol  logS: -3.10241  SlogP: 2.6277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761889  Sterimol/B1: 2.19162  Sterimol/B2: 3.08836  Sterimol/B3: 3.76802
  Sterimol/B4: 5.31032  Sterimol/L: 12.7642 
 
 Surface and Volume Properties
  Accessible surface: 403.536  Positive charged surface: 176.516  Negative charged surface: 227.02  Volume: 194.875
  Hydrophobic surface: 222.05  Hydrophilic surface: 181.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.