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PUBCHEM-ZINC02004434

 MMsINC code: MMs02845204
Type: Neutral
Formula: C10H14NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OCCC)C
InChI:   InChI=1/C10H14NO4PS/c1-3-8-14-16(2,17)15-10-6-4-9(5-7-10)11(12)13/h4-7H,3,8H2,1-2H3/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.265 g/mol  logS: -3.88595  SlogP: 3.3395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044707  Sterimol/B1: 3.13424  Sterimol/B2: 3.3033  Sterimol/B3: 3.61154
  Sterimol/B4: 4.07592  Sterimol/L: 16.3703 
 
 Surface and Volume Properties
  Accessible surface: 479.415  Positive charged surface: 236.498  Negative charged surface: 242.917  Volume: 238
  Hydrophobic surface: 290.233  Hydrophilic surface: 189.182
 
 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.