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PUBCHEM-ZINC05689982

 MMsINC code: MMs03349774
Type: Neutral
Formula: C11H15N2O3S+
SMILES:   S(O)(=O)(=O)c1[n+](c2c([nH]1)cccc2)CC(C)C
InChI:   InChI=1/C11H14N2O3S/c1-8(2)7-13-10-6-4-3-5-9(10)12-11(13)17(14,15)16/h3-6,8H,7H2,1-2H3,(H,14,15,16)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.784 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.318 g/mol  logS: -3.05676  SlogP: 1.0588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112144  Sterimol/B1: 2.26095  Sterimol/B2: 2.30192  Sterimol/B3: 4.10088
  Sterimol/B4: 8.02054  Sterimol/L: 11.8457 
 
 Surface and Volume Properties
  Accessible surface: 437.302  Positive charged surface: 257.591  Negative charged surface: 179.711  Volume: 224.5
  Hydrophobic surface: 244.709  Hydrophilic surface: 192.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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.