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MAYBRIDGE-ZINC01027094

 MMsINC code: MMs02148703
Type: Neutral
Formula: C12H12N2O4S2
SMILES:   s1cc(C)c(NS(=O)(=O)c2ccc(N)cc2)c1C(O)=O
InChI:   InChI=1/C12H12N2O4S2/c1-7-6-19-11(12(15)16)10(7)14-20(17,18)9-4-2-8(13)3-5-9/h2-6,14H,13H2,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=45.3738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.37 g/mol  logS: -2.70414  SlogP: 2.13772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.281576  Sterimol/B1: 2.56249  Sterimol/B2: 4.06212  Sterimol/B3: 5.04256
  Sterimol/B4: 7.04365  Sterimol/L: 12.3669 
 
 Surface and Volume Properties
  Accessible surface: 467.494  Positive charged surface: 240.298  Negative charged surface: 227.196  Volume: 251.375
  Hydrophobic surface: 264.372  Hydrophilic surface: 203.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02148704
MAYBRIDGE-ZINC01027094