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PUBCHEM-ZINC01846009

 MMsINC code: MMs02823972
Type: Neutral
Formula: C8H10NO5PS
SMILES:   S(P(Oc1ccc([N+](=O)[O-])cc1)(OC)=O)C
InChI:   InChI=1/C8H10NO5PS/c1-13-15(12,16-2)14-8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.3309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.21 g/mol  logS: -3.20749  SlogP: 2.0209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411681  Sterimol/B1: 2.70075  Sterimol/B2: 3.1298  Sterimol/B3: 3.20012
  Sterimol/B4: 6.0709  Sterimol/L: 13.8417 
 
 Surface and Volume Properties
  Accessible surface: 430.892  Positive charged surface: 201.673  Negative charged surface: 229.22  Volume: 209.625
  Hydrophobic surface: 271.194  Hydrophilic surface: 159.698
 
 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.