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ENAMINE-ZINC03195199

 MMsINC code: MMs01302694
Type: Neutral
Formula: C6H10N2O3S2
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)

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Potential Energy
Epot(MMFF94)=-39.1828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.289 g/mol  logS: -0.74059  SlogP: -0.1805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226599  Sterimol/B1: 2.6483  Sterimol/B2: 3.36683  Sterimol/B3: 3.47993
  Sterimol/B4: 5.4264  Sterimol/L: 10.2633 
 
 Surface and Volume Properties
  Accessible surface: 356.104  Positive charged surface: 191.193  Negative charged surface: 164.911  Volume: 173.875
  Hydrophobic surface: 224.25  Hydrophilic surface: 131.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 3  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


MMs01302695
ENAMINE-ZINC03195199