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CHEMDIV-ZINC06921110

 MMsINC code: MMs01063442
Type: Neutral
Formula: C20H22N2O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(O)=O)c1cc2c(nc3c(CCCC3)c2C(O)=O)cc1
InChI:   InChI=1/C20H22N2O6S/c23-19(24)12-7-9-22(10-8-12)29(27,28)13-5-6-17-15(11-13)18(20(25)26)14-3-1-2-4-16(14)21-17/h5-6,11-12H,1-4,7-10H2,(H,23,24)(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.47 g/mol  logS: -3.24989  SlogP: 2.29704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.176388  Sterimol/B1: 2.48954  Sterimol/B2: 4.64698  Sterimol/B3: 6.08126
  Sterimol/B4: 6.86544  Sterimol/L: 15.1799 
 
 Surface and Volume Properties
  Accessible surface: 621.433  Positive charged surface: 393.72  Negative charged surface: 223.254  Volume: 360.5
  Hydrophobic surface: 380.805  Hydrophilic surface: 240.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs01063443
CHEMDIV-ZINC06921110