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ENAMINE-ZINC03195199

 MMsINC code: MMs01302695
Type: Tautomer
Formula: C6H11N2O3S2+
SMILES:   s1cc[n+](CCCS(O)(=O)=O)c1N
InChI:   InChI=1/C6H10N2O3S2/c7-6-8(3-4-12-6)2-1-5-13(9,10)11/h3-4,7H,1-2,5H2,(H,9,10,11)/p+1

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Potential Energy
Epot(MMFF94)=12.6384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.297 g/mol  logS: -0.66907  SlogP: -0.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0968117  Sterimol/B1: 2.4413  Sterimol/B2: 3.00638  Sterimol/B3: 3.25815
  Sterimol/B4: 5.56137  Sterimol/L: 12.7481 
 
 Surface and Volume Properties
  Accessible surface: 399.506  Positive charged surface: 215.633  Negative charged surface: 183.873  Volume: 178.75
  Hydrophobic surface: 208.928  Hydrophilic surface: 190.578
 
 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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Parent related molecule:


MMs01302694
ENAMINE-ZINC03195199