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ENAMINE-ZINC02660312

 MMsINC code: MMs01281719
Type: Neutral
Formula: C20H20N2O7S2
SMILES:   s1cccc1S(=O)(=O)N1CCC(CC1)C(OCC(=O)c1cc2NC(=O)COc2cc1)=O
InChI:   InChI=1/C20H20N2O7S2/c23-16(14-3-4-17-15(10-14)21-18(24)12-28-17)11-29-20(25)13-5-7-22(8-6-13)31(26,27)19-2-1-9-30-19/h1-4,9-10,13H,5-8,11-12H2,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.519 g/mol  logS: -4.48104  SlogP: 1.9058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615334  Sterimol/B1: 2.67154  Sterimol/B2: 2.88525  Sterimol/B3: 4.96463
  Sterimol/B4: 7.58142  Sterimol/L: 20.293 
 
 Surface and Volume Properties
  Accessible surface: 696.113  Positive charged surface: 395.098  Negative charged surface: 301.015  Volume: 387
  Hydrophobic surface: 481.327  Hydrophilic surface: 214.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.