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ENAMINE-ZINC03391736

 MMsINC code: MMs01413892
Type: Tautomer
Formula: C23H24N2O3S
SMILES:   s1cccc1C(N1CCOCC1)CNC(=O)c1cc(Oc2ccccc2)ccc1
InChI:   InChI=1/C23H24N2O3S/c26-23(18-6-4-9-20(16-18)28-19-7-2-1-3-8-19)24-17-21(22-10-5-15-29-22)25-11-13-27-14-12-25/h1-10,15-16,21H,11-14,17H2,(H,24,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -5.07766  SlogP: 4.4392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869372  Sterimol/B1: 3.86562  Sterimol/B2: 4.91405  Sterimol/B3: 5.26497
  Sterimol/B4: 6.68452  Sterimol/L: 18.2063 
 
 Surface and Volume Properties
  Accessible surface: 675.108  Positive charged surface: 422.952  Negative charged surface: 252.157  Volume: 392.875
  Hydrophobic surface: 628.732  Hydrophilic surface: 46.376
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs01413891
ENAMINE-ZINC03391736