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IBS-ZINC05345756

 MMsINC code: MMs01941483
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C=1Oc2c(cc(cc2)CC)C(=O)C=1
InChI:   InChI=1/C20H20N2O5S/c1-2-13-5-8-18-16(11-13)17(23)12-19(27-18)20(24)22-10-9-14-3-6-15(7-4-14)28(21,25)26/h3-8,11-12H,2,9-10H2,1H3,(H,22,24)(H2,21,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.2631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -5.99828  SlogP: 1.71424  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0245234  Sterimol/B1: 2.74189  Sterimol/B2: 2.95823  Sterimol/B3: 4.57634
  Sterimol/B4: 6.21897  Sterimol/L: 22.3802 
 
 Surface and Volume Properties
  Accessible surface: 673.758  Positive charged surface: 382.861  Negative charged surface: 290.897  Volume: 358
  Hydrophobic surface: 428.139  Hydrophilic surface: 245.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs01941484
IBS-ZINC05345756