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CHEMDIV-ZINC05051321

 MMsINC code: MMs00983520
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c-2c(cc1C(=O)N(Cc1occc1)CCN(C)C)COc1c-2cccc1
InChI:   InChI=1/C21H22N2O3S/c1-22(2)9-10-23(13-16-6-5-11-25-16)21(24)19-12-15-14-26-18-8-4-3-7-17(18)20(15)27-19/h3-8,11-12H,9-10,13-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.21701  SlogP: 4.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827786  Sterimol/B1: 2.30617  Sterimol/B2: 2.49657  Sterimol/B3: 5.27078
  Sterimol/B4: 9.98227  Sterimol/L: 16.7064 
 
 Surface and Volume Properties
  Accessible surface: 616.258  Positive charged surface: 400.577  Negative charged surface: 215.681  Volume: 360.375
  Hydrophobic surface: 550.317  Hydrophilic surface: 65.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs00983521
CHEMDIV-ZINC05051321