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IBS-ZINC02202482

 MMsINC code: MMs01801153
Type: Neutral
Formula: C20H22N4O6S
SMILES:   S(=O)(=O)(n1cc(c2c1cccc2)\C=C(/NC(=O)c1occc1)\C(=O)NCCO)N(C)
C
InChI:   InChI=1/C20H22N4O6S/c1-23(2)31(28,29)24-13-14(15-6-3-4-7-17(15)24)12-16(19(26)21-9-10-25)22-20(27)18-8-5-11-30-18/h3-8,11-13,25H,9-10H2,1-2H3,(H,21,26)(H,22,27)/b16-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.789 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.484 g/mol  logS: -3.77175  SlogP: 0.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519258  Sterimol/B1: 3.29697  Sterimol/B2: 4.26306  Sterimol/B3: 5.72508
  Sterimol/B4: 9.28966  Sterimol/L: 16.7932 
 
 Surface and Volume Properties
  Accessible surface: 666.306  Positive charged surface: 407.667  Negative charged surface: 253.233  Volume: 389.75
  Hydrophobic surface: 490.107  Hydrophilic surface: 176.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.