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NCID-ZINC01607075

 MMsINC code: MMs02258905
Type: Neutral
Formula: C9H10N2O4S
SMILES:   S(CCC)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChI:   InChI=1/C9H10N2O4S/c1-2-5-16-9-4-3-7(10(12)13)6-8(9)11(14)15/h3-4,6H,2,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.918 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -4.51572  SlogP: 3.0051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177301  Sterimol/B1: 2.37633  Sterimol/B2: 2.37982  Sterimol/B3: 3.79001
  Sterimol/B4: 5.88063  Sterimol/L: 14.2705 
 
 Surface and Volume Properties
  Accessible surface: 425.281  Positive charged surface: 185.344  Negative charged surface: 239.937  Volume: 202
  Hydrophobic surface: 226.882  Hydrophilic surface: 198.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.