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MAYBRIDGE-ZINC04300118

 MMsINC code: MMs02163748
Type: Neutral
Formula: C12H17N3O5S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(N2CC(OC(C2)C)C)cc1
InChI:   InChI=1/C12H17N3O5S/c1-8-6-14(7-9(2)20-8)11-4-3-10(21(13,18)19)5-12(11)15(16)17/h3-5,8-9H,6-7H2,1-2H3,(H2,13,18,19)/t8-,9+

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Potential Energy
Epot(MMFF94)=111.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.35 g/mol  logS: -3.27503  SlogP: 0.8558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154974  Sterimol/B1: 2.28411  Sterimol/B2: 3.77276  Sterimol/B3: 5.3567
  Sterimol/B4: 7.23169  Sterimol/L: 14.2237 
 
 Surface and Volume Properties
  Accessible surface: 511.121  Positive charged surface: 290.729  Negative charged surface: 220.392  Volume: 265.25
  Hydrophobic surface: 256.569  Hydrophilic surface: 254.552
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02163749
MAYBRIDGE-ZINC04300118