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PUBCHEM-ZINC04831638

 MMsINC code: MMs03177329
Type: Ionized
Formula: C10H11NO3S2
SMILES:   s1c2c([n+](c1)CCCS(=O)(=O)[O-])cccc2
InChI:   InChI=1/C10H11NO3S2/c12-16(13,14)7-3-6-11-8-15-10-5-2-1-4-9(10)11/h1-2,4-5,8H,3,6-7H2

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Potential Energy
Epot(MMFF94)=20.9171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -2.23345  SlogP: 1.3905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796124  Sterimol/B1: 2.55137  Sterimol/B2: 2.9378  Sterimol/B3: 3.83784
  Sterimol/B4: 6.55886  Sterimol/L: 13.5531 
 
 Surface and Volume Properties
  Accessible surface: 438.691  Positive charged surface: 205.995  Negative charged surface: 232.696  Volume: 216.125
  Hydrophobic surface: 293.898  Hydrophilic surface: 144.793
 
 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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Parent related molecule:


MMs03177328
PUBCHEM-ZINC04831638