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ENAMINE-ZINC03164260

 MMsINC code: MMs01292025
Type: Neutral
Formula: C9H15NO3S2
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.5656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.355 g/mol  logS: -1.24652  SlogP: 1.24424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734955  Sterimol/B1: 2.14878  Sterimol/B2: 2.59583  Sterimol/B3: 3.71151
  Sterimol/B4: 6.00312  Sterimol/L: 14.681 
 
 Surface and Volume Properties
  Accessible surface: 455.486  Positive charged surface: 242.947  Negative charged surface: 212.539  Volume: 221.125
  Hydrophobic surface: 316.036  Hydrophilic surface: 139.45
 
 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


MMs01292026
ENAMINE-ZINC03164260