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OTAVA-ZINC05234711

 MMsINC code: MMs02589710
Type: Neutral
Formula: C12H14N2O5S2
SMILES:   S(=O)(=O)(N)c1c2c(cc(S(=O)(=O)N)cc2)ccc1OCC
InChI:   InChI=1/C12H14N2O5S2/c1-2-19-11-6-3-8-7-9(20(13,15)16)4-5-10(8)12(11)21(14,17)18/h3-7H,2H2,1H3,(H2,13,15,16)(H2,14,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.385 g/mol  logS: -4.09357  SlogP: 0.5333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047249  Sterimol/B1: 2.91009  Sterimol/B2: 3.34419  Sterimol/B3: 3.69174
  Sterimol/B4: 6.15075  Sterimol/L: 15.3369 
 
 Surface and Volume Properties
  Accessible surface: 505.052  Positive charged surface: 275.041  Negative charged surface: 220.581  Volume: 261.125
  Hydrophobic surface: 237.198  Hydrophilic surface: 267.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02589711
OTAVA-ZINC05234711