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IBS-ZINC02328680

 MMsINC code: MMs01833770
Type: Ionized
Formula: C17H14N2O8S2-2
SMILES:   S(=O)(=O)(NCC(=O)[O-])c1cc2Cc3cc(S(=O)(=O)NCC(=O)[O-])ccc3-c
2cc1
InChI:   InChI=1/C17H16N2O8S2/c20-16(21)8-18-28(24,25)12-1-3-14-10(6-12)5-11-7-13(2-4-15(11)14)29(26,27)19-9-17(22)23/h1-4,6-7,18-19H,5,8-9H2,(H,20,21)(H,22,23)/p-2

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Potential Energy
Epot(MMFF94)=47.8816 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.437 g/mol  logS: -4.47068  SlogP: -2.68583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109761  Sterimol/B1: 2.82022  Sterimol/B2: 3.70961  Sterimol/B3: 5.14008
  Sterimol/B4: 5.67044  Sterimol/L: 15.8091 
 
 Surface and Volume Properties
  Accessible surface: 592.278  Positive charged surface: 261.134  Negative charged surface: 323.751  Volume: 343.875
  Hydrophobic surface: 278.41  Hydrophilic surface: 313.868
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 4  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:


MMs01833769
IBS-ZINC02328680