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ENAMINE-ZINC03182253

 MMsINC code: MMs01298054
Type: Neutral
Formula: C7H6N2O3S
SMILES:   S(=O)(=O)([O-])C=1Cc2[n+](C=1)cccn2
InChI:   InChI=1/C7H6N2O3S/c10-13(11,12)6-4-7-8-2-1-3-9(7)5-6/h1-3,5H,4H2

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Potential Energy
Epot(MMFF94)=2.45796 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.202 g/mol  logS: -0.60324  SlogP: -0.73123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421833  Sterimol/B1: 3.03899  Sterimol/B2: 3.0398  Sterimol/B3: 3.27761
  Sterimol/B4: 3.95762  Sterimol/L: 10.9167 
 
 Surface and Volume Properties
  Accessible surface: 345.179  Positive charged surface: 197.647  Negative charged surface: 147.532  Volume: 153.875
  Hydrophobic surface: 171.538  Hydrophilic surface: 173.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 1
  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


MMs01298055
ENAMINE-ZINC03182253