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CHEMDIV-ZINC04959280

 MMsINC code: MMs00973770
Type: Neutral
Formula: C21H27N3O4S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-15(19(18-4-3-13-29-18)24-9-11-28-12-10-24)23-21(26)20(25)22-14-16-5-7-17(27-2)8-6-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t15-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -3.84511  SlogP: 2.313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0477187  Sterimol/B1: 2.0495  Sterimol/B2: 5.01404  Sterimol/B3: 5.83097
  Sterimol/B4: 6.79207  Sterimol/L: 21.0609 
 
 Surface and Volume Properties
  Accessible surface: 703.596  Positive charged surface: 480.919  Negative charged surface: 222.677  Volume: 396.75
  Hydrophobic surface: 574.17  Hydrophilic surface: 129.426
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00973771
CHEMDIV-ZINC04959280