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PUBCHEM-ZINC03613486

 MMsINC code: MMs03022382
Type: Neutral
Formula: C22H24N2O2S
SMILES:   s1cccc1C(O)(C(=O)N(CCN(C)C)c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H24N2O2S/c1-23(2)15-16-24(19-12-7-4-8-13-19)21(25)22(26,20-14-9-17-27-20)18-10-5-3-6-11-18/h3-14,17,26H,15-16H2,1-2H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.512 g/mol  logS: -4.5188  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.408186  Sterimol/B1: 2.94987  Sterimol/B2: 5.52914  Sterimol/B3: 5.62866
  Sterimol/B4: 9.34551  Sterimol/L: 13.6111 
 
 Surface and Volume Properties
  Accessible surface: 626.755  Positive charged surface: 385.054  Negative charged surface: 241.701  Volume: 369.625
  Hydrophobic surface: 612.724  Hydrophilic surface: 14.031
 
 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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Ions/Tautomers related molecules


MMs03022383
PUBCHEM-ZINC03613486