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ENAMINE-ZINC03164260

 MMsINC code: MMs01292026
Type: Tautomer
Formula: C9H16NO3S2+
SMILES:   s1c[n+](CCCCS(O)(=O)=O)c(C)c1C
InChI:   InChI=1/C9H15NO3S2/c1-8-9(2)14-7-10(8)5-3-4-6-15(11,12)13/h7H,3-6H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.4465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.363 g/mol  logS: -1.175  SlogP: 1.02114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0675655  Sterimol/B1: 2.02242  Sterimol/B2: 2.52492  Sterimol/B3: 3.61166
  Sterimol/B4: 5.96486  Sterimol/L: 14.7231 
 
 Surface and Volume Properties
  Accessible surface: 457.721  Positive charged surface: 261.488  Negative charged surface: 196.233  Volume: 223
  Hydrophobic surface: 310.727  Hydrophilic surface: 146.994
 
 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:


MMs01292025
ENAMINE-ZINC03164260