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ENAMINE-ZINC03228793

 MMsINC code: MMs01317860
Type: Neutral
Formula: C9H8N2O4S
SMILES:   S(=O)(=O)(CC#N)c1cc([N+](=O)[O-])ccc1C
InChI:   InChI=1/C9H8N2O4S/c1-7-2-3-8(11(12)13)6-9(7)16(14,15)5-4-10/h2-3,6H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -2.85364  SlogP: 1.2005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0797786  Sterimol/B1: 2.50126  Sterimol/B2: 3.34904  Sterimol/B3: 3.38546
  Sterimol/B4: 6.4037  Sterimol/L: 13.3435 
 
 Surface and Volume Properties
  Accessible surface: 403.443  Positive charged surface: 150.376  Negative charged surface: 253.067  Volume: 193.25
  Hydrophobic surface: 187.612  Hydrophilic surface: 215.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.