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CHEMDIV-ZINC02736567

 MMsINC code: MMs00887213
Type: Neutral
Formula: C14H15N3O5S2
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=O)CCCC(O)=O)cc1
InChI:   InChI=1/C14H15N3O5S2/c18-12(2-1-3-13(19)20)16-10-4-6-11(7-5-10)24(21,22)17-14-15-8-9-23-14/h4-9H,1-3H2,(H,15,17)(H,16,18)(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.422 g/mol  logS: -2.68163  SlogP: 2.1373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0371431  Sterimol/B1: 3.22409  Sterimol/B2: 3.93993  Sterimol/B3: 4.21296
  Sterimol/B4: 5.72162  Sterimol/L: 19.0052 
 
 Surface and Volume Properties
  Accessible surface: 585.777  Positive charged surface: 336.664  Negative charged surface: 249.113  Volume: 302
  Hydrophobic surface: 334.527  Hydrophilic surface: 251.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs00887214
CHEMDIV-ZINC02736567