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PUBCHEM-ZINC04831638

 MMsINC code: MMs03177328
Type: Neutral
Formula: C10H12NO3S2+
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/p+1

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Potential Energy
Epot(MMFF94)=22.6705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.342 g/mol  logS: -2.16193  SlogP: 1.1674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0757454  Sterimol/B1: 2.52387  Sterimol/B2: 2.88631  Sterimol/B3: 3.83231
  Sterimol/B4: 6.59409  Sterimol/L: 13.5797 
 
 Surface and Volume Properties
  Accessible surface: 447.334  Positive charged surface: 228.587  Negative charged surface: 218.747  Volume: 215.5
  Hydrophobic surface: 294.059  Hydrophilic surface: 153.275
 
 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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Ions/Tautomers related molecules


MMs03177329
PUBCHEM-ZINC04831638