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IBS-ZINC02328680

 MMsINC code: MMs01833769
Type: Neutral
Formula: C17H16N2O8S2
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc2Cc3cc(S(=O)(=O)NCC(O)=O)ccc3-c2cc1
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)

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Potential Energy
Epot(MMFF94)=39.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.453 g/mol  logS: -3.94978  SlogP: -0.01643  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818686  Sterimol/B1: 2.77623  Sterimol/B2: 3.34238  Sterimol/B3: 5.53824
  Sterimol/B4: 5.59458  Sterimol/L: 19.2234 
 
 Surface and Volume Properties
  Accessible surface: 647.786  Positive charged surface: 324.798  Negative charged surface: 311.186  Volume: 349.625
  Hydrophobic surface: 272.179  Hydrophilic surface: 375.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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


MMs01833770
IBS-ZINC02328680