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PUBCHEM-ZINC05764902

 MMsINC code: MMs03378425
Type: Neutral
Formula: C10H11ClNO4PS
SMILES:   ClC(COP(=S)(Oc1ccc([N+](=O)[O-])cc1)C)=C
InChI:   InChI=1/C10H11ClNO4PS/c1-8(11)7-15-17(2,18)16-10-5-3-9(4-6-10)12(13)14/h3-6H,1,7H2,2H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.694 g/mol  logS: -4.68403  SlogP: 3.7909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401243  Sterimol/B1: 2.07316  Sterimol/B2: 3.35116  Sterimol/B3: 3.52362
  Sterimol/B4: 6.23267  Sterimol/L: 15.9942 
 
 Surface and Volume Properties
  Accessible surface: 493.704  Positive charged surface: 183.47  Negative charged surface: 310.234  Volume: 248.375
  Hydrophobic surface: 291.325  Hydrophilic surface: 202.379
 
 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.