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CHEMDIV-ZINC02339185

 MMsINC code: MMs00874083
Type: Neutral
Formula: C20H20N2O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C=1Oc2c(cc(cc2C)C)C(=O)C=1
InChI:   InChI=1/C20H20N2O5S/c1-12-9-13(2)19-16(10-12)17(23)11-18(27-19)20(24)22-8-7-14-3-5-15(6-4-14)28(21,25)26/h3-6,9-11H,7-8H2,1-2H3,(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)=44.9212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -5.64353  SlogP: 1.76871  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0233876  Sterimol/B1: 3.61617  Sterimol/B2: 3.61951  Sterimol/B3: 3.93027
  Sterimol/B4: 5.99145  Sterimol/L: 21.4126 
 
 Surface and Volume Properties
  Accessible surface: 670.184  Positive charged surface: 375.948  Negative charged surface: 294.236  Volume: 357.25
  Hydrophobic surface: 452.82  Hydrophilic surface: 217.364
 
 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


MMs00874084
CHEMDIV-ZINC02339185