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MAYBRIDGE-ZINC01027094

 MMsINC code: MMs02148704
Type: Ionized
Formula: C12H11N2O4S2-
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)/p-1

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Potential Energy
Epot(MMFF94)=10.6753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -2.96459  SlogP: 0.80302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353249  Sterimol/B1: 2.19134  Sterimol/B2: 4.90629  Sterimol/B3: 5.15917
  Sterimol/B4: 7.35685  Sterimol/L: 11.1591 
 
 Surface and Volume Properties
  Accessible surface: 460.764  Positive charged surface: 206.524  Negative charged surface: 254.239  Volume: 255.125
  Hydrophobic surface: 257.343  Hydrophilic surface: 203.421
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs02148703
MAYBRIDGE-ZINC01027094