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PUBCHEM-ZINC04831631

 MMsINC code: MMs03177324
Type: Neutral
Formula: C9H10NO3S2+
SMILES:   s1c2c([n+](c1)CCS(O)(=O)=O)cccc2
InChI:   InChI=1/C9H9NO3S2/c11-15(12,13)6-5-10-7-14-9-4-2-1-3-8(9)10/h1-4,7H,5-6H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.97554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.315 g/mol  logS: -1.96016  SlogP: 0.7773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648021  Sterimol/B1: 2.55058  Sterimol/B2: 2.75033  Sterimol/B3: 3.2147
  Sterimol/B4: 6.62239  Sterimol/L: 12.4037 
 
 Surface and Volume Properties
  Accessible surface: 415.882  Positive charged surface: 203.276  Negative charged surface: 212.606  Volume: 197.25
  Hydrophobic surface: 264.63  Hydrophilic surface: 151.252
 
 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


MMs03177325
PUBCHEM-ZINC04831631