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NCID-ZINC01758218

 MMsINC code: MMs02365845
Type: Neutral
Formula: C10H11NO4S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)CC=C
InChI:   InChI=1/C10H11NO4S/c1-2-7-16(14,15)8-9-3-5-10(6-4-9)11(12)13/h2-6H,1,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.6181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.267 g/mol  logS: -2.75607  SlogP: 1.962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640806  Sterimol/B1: 2.27334  Sterimol/B2: 3.06183  Sterimol/B3: 3.90733
  Sterimol/B4: 4.3522  Sterimol/L: 14.825 
 
 Surface and Volume Properties
  Accessible surface: 437.626  Positive charged surface: 201.473  Negative charged surface: 236.153  Volume: 207.75
  Hydrophobic surface: 253.93  Hydrophilic surface: 183.696
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.