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CHEMDIV-ZINC06948295

 MMsINC code: MMs01067878
Type: Neutral
Formula: C20H22N2O5S
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc2CCN(c2cc1)C(=O)CC
InChI:   InChI=1/C20H22N2O5S/c1-2-19(23)22-11-10-15-13-16(8-9-18(15)22)28(26,27)21-17(20(24)25)12-14-6-4-3-5-7-14/h3-9,13,17,21H,2,10-12H2,1H3,(H,24,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.471 g/mol  logS: -3.53717  SlogP: 1.95984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157056  Sterimol/B1: 4.30289  Sterimol/B2: 4.59613  Sterimol/B3: 5.1211
  Sterimol/B4: 5.91449  Sterimol/L: 16.1774 
 
 Surface and Volume Properties
  Accessible surface: 590.004  Positive charged surface: 363.998  Negative charged surface: 226.005  Volume: 363.375
  Hydrophobic surface: 395.167  Hydrophilic surface: 194.837
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01067879
CHEMDIV-ZINC06948295