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ENAMINE-ZINC03197977

 MMsINC code: MMs01303385
Type: Tautomer
Formula: C8H14NO3S2+
SMILES:   s1c[n+](CCCS(O)(=O)=O)c(C)c1C
InChI:   InChI=1/C8H13NO3S2/c1-7-8(2)13-6-9(7)4-3-5-14(10,11)12/h6H,3-5H2,1-2H3/p+1

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Potential Energy
Epot(MMFF94)=20.8945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.336 g/mol  logS: -0.97323  SlogP: 0.63104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0923118  Sterimol/B1: 2.2177  Sterimol/B2: 2.52975  Sterimol/B3: 4.21169
  Sterimol/B4: 5.92558  Sterimol/L: 13.5238 
 
 Surface and Volume Properties
  Accessible surface: 429.012  Positive charged surface: 235.668  Negative charged surface: 193.344  Volume: 203.75
  Hydrophobic surface: 279.909  Hydrophilic surface: 149.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  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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Parent related molecule:


MMs01303384
ENAMINE-ZINC03197977