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CHEMBLOCK-ZINC04606541

 MMsINC code: MMs00561523
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(Nc1c(cc([N+](=O)[O-])cc1C)C)C
InChI:   InChI=1/C9H12N2O4S/c1-6-4-8(11(12)13)5-7(2)9(6)10-16(3,14)15/h4-5,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -2.33403  SlogP: 1.58314  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.169366  Sterimol/B1: 2.31208  Sterimol/B2: 2.54164  Sterimol/B3: 4.34813
  Sterimol/B4: 7.18791  Sterimol/L: 12.0301 
 
 Surface and Volume Properties
  Accessible surface: 407.652  Positive charged surface: 188.454  Negative charged surface: 219.198  Volume: 204
  Hydrophobic surface: 252.598  Hydrophilic surface: 155.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.