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FDA-ZINC00002119

 MMsINC code: MMs01724936
Type: Ionized
Formula: C10H13N2O4S2-
SMILES:   S(=O)([O-])(=[NH])c1ccc(N2S(=O)(=O)CCCC2)cc1
InChI:   InChI=1/C10H13N2O4S2/c11-18(15,16)10-5-3-9(4-6-10)12-7-1-2-8-17(12,13)14/h3-6H,1-2,7-8H2,(H-,11,15,16)/q-1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.5846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.356 g/mol  logS: -2.10182  SlogP: 0.5882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131424  Sterimol/B1: 2.42016  Sterimol/B2: 3.38502  Sterimol/B3: 4.31001
  Sterimol/B4: 4.86224  Sterimol/L: 13.3243 
 
 Surface and Volume Properties
  Accessible surface: 451.811  Positive charged surface: 217.547  Negative charged surface: 234.263  Volume: 232.125
  Hydrophobic surface: 278.743  Hydrophilic surface: 173.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01724935
FDA-ZINC00002119