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ENAMINE-ZINC03197977

 MMsINC code: MMs01303384
Type: Neutral
Formula: C8H13NO3S2
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.328 g/mol  logS: -1.04475  SlogP: 0.85414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102631  Sterimol/B1: 2.10933  Sterimol/B2: 2.61535  Sterimol/B3: 4.00666
  Sterimol/B4: 5.95654  Sterimol/L: 13.6224 
 
 Surface and Volume Properties
  Accessible surface: 422.329  Positive charged surface: 216.075  Negative charged surface: 206.254  Volume: 199.875
  Hydrophobic surface: 282.111  Hydrophilic surface: 140.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01303385
ENAMINE-ZINC03197977