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PUBCHEM-ZINC06869311

 MMsINC code: MMs03883449
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c(ccc1C(=O)NCc1cc2OCOc2cc1)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C23H21N3O3S/c1-2-11-26-17-6-4-3-5-16(17)25-22(26)20-9-10-21(30-20)23(27)24-13-15-7-8-18-19(12-15)29-14-28-18/h3-10,12H,2,11,13-14H2,1H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -6.55783  SlogP: 5.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651159  Sterimol/B1: 2.4337  Sterimol/B2: 2.56255  Sterimol/B3: 5.94681
  Sterimol/B4: 8.64065  Sterimol/L: 19.8671 
 
 Surface and Volume Properties
  Accessible surface: 700.439  Positive charged surface: 425.709  Negative charged surface: 274.73  Volume: 389.75
  Hydrophobic surface: 552.349  Hydrophilic surface: 148.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.