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IFLAB-ZINC05153294

 MMsINC code: MMs02074958
Type: Neutral
Formula: C20H25N3O3S
SMILES:   s1cccc1C(N1CCc2c(C1)cccc2)CNC(=O)C(=O)NCCOC
InChI:   InChI=1/C20H25N3O3S/c1-26-11-9-21-19(24)20(25)22-13-17(18-7-4-12-27-18)23-10-8-15-5-2-3-6-16(15)14-23/h2-7,12,17H,8-11,13-14H2,1H3,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.97 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.50255  SlogP: 2.08817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934815  Sterimol/B1: 2.70337  Sterimol/B2: 5.37649  Sterimol/B3: 6.21762
  Sterimol/B4: 7.06957  Sterimol/L: 17.0147 
 
 Surface and Volume Properties
  Accessible surface: 676.349  Positive charged surface: 455.292  Negative charged surface: 221.057  Volume: 370.75
  Hydrophobic surface: 575.352  Hydrophilic surface: 100.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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Ions/Tautomers related molecules


MMs02074959
IFLAB-ZINC05153294