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ANALYTICONDISCOVERY-ZINC04236408

 MMsINC code: MMs00032233
Type: Neutral
Formula: C23H23N3O6S
SMILES:   S(CC(=O)N1CC2N(CC1)C(=O)c1cc(ccc1NC2=O)-c1ccc(OC)cc1)CC(O)=O
InChI:   InChI=1/C23H23N3O6S/c1-32-16-5-2-14(3-6-16)15-4-7-18-17(10-15)23(31)26-9-8-25(11-19(26)22(30)24-18)20(27)12-33-13-21(28)29/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,30)(H,28,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 469.518 g/mol  logS: -5.45585  SlogP: 1.7851  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0200808  Sterimol/B1: 1.969  Sterimol/B2: 3.3756  Sterimol/B3: 3.87228
  Sterimol/B4: 8.10254  Sterimol/L: 24.6961 
 
 Surface and Volume Properties
  Accessible surface: 735.678  Positive charged surface: 454.033  Negative charged surface: 270.573  Volume: 413.875
  Hydrophobic surface: 476.698  Hydrophilic surface: 258.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules


MMs00032234
ANALYTICONDISCOVERY-ZINC04236408