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PUBCHEM-ZINC05998540

 MMsINC code: MMs03482560
Type: Neutral
Formula: C13H12NO4PS
SMILES:   S=P(Oc1ccc([N+](=O)[O-])cc1)(OC)c1ccccc1
InChI:   InChI=1/C13H12NO4PS/c1-17-19(20,13-5-3-2-4-6-13)18-12-9-7-11(8-10-12)14(15)16/h2-10H,1H3/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=89.9522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.282 g/mol  logS: -5.18083  SlogP: 3.255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122671  Sterimol/B1: 2.23058  Sterimol/B2: 3.32957  Sterimol/B3: 3.97555
  Sterimol/B4: 7.69734  Sterimol/L: 13.1929 
 
 Surface and Volume Properties
  Accessible surface: 491.966  Positive charged surface: 236.558  Negative charged surface: 255.408  Volume: 263.125
  Hydrophobic surface: 346.297  Hydrophilic surface: 145.669
 
 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.