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PUBCHEM-ZINC02842757

 MMsINC code: MMs02935711
Type: Ionized
Formula: C9H13N2O4S2-
SMILES:   S(=O)(=O)(NCCC)c1ccc(S(=O)([O-])=[NH])cc1
InChI:   InChI=1/C9H13N2O4S2/c1-2-7-11-17(14,15)9-5-3-8(4-6-9)16(10,12)13/h3-6,11H,2,7H2,1H3,(H-,10,12,13)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-0.19476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.345 g/mol  logS: -2.00284  SlogP: 0.3465  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124129  Sterimol/B1: 2.55466  Sterimol/B2: 3.61518  Sterimol/B3: 4.09745
  Sterimol/B4: 7.07504  Sterimol/L: 14.2474 
 
 Surface and Volume Properties
  Accessible surface: 467.52  Positive charged surface: 221.092  Negative charged surface: 246.428  Volume: 223.25
  Hydrophobic surface: 254.192  Hydrophilic surface: 213.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  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:


MMs02935710
PUBCHEM-ZINC02842757