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COMGENEX-ZINC06869838

 MMsINC code: MMs01218081
Type: Tautomer
Formula: C22H21N3O3S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(cc(n1)N1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H21N3O3S/c26-21(27)18-8-4-5-16(13-18)15-29-22-23-19(17-6-2-1-3-7-17)14-20(24-22)25-9-11-28-12-10-25/h1-8,13-14H,9-12,15H2,(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.494 g/mol  logS: -6.57351  SlogP: 4.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062492  Sterimol/B1: 2.56251  Sterimol/B2: 4.24557  Sterimol/B3: 4.65913
  Sterimol/B4: 12.0355  Sterimol/L: 18.0398 
 
 Surface and Volume Properties
  Accessible surface: 685.336  Positive charged surface: 420.113  Negative charged surface: 259.687  Volume: 379.5
  Hydrophobic surface: 501.064  Hydrophilic surface: 184.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01218080
COMGENEX-ZINC06869838