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CHEMDIV-ZINC05050400

 MMsINC code: MMs00983338
Type: Neutral
Formula: C23H22N2O2S
SMILES:   s1c-2c(cc1C(=O)N1CCN(CC1)Cc1ccccc1)COc1c-2cccc1
InChI:   InChI=1/C23H22N2O2S/c26-23(25-12-10-24(11-13-25)15-17-6-2-1-3-7-17)21-14-18-16-27-20-9-5-4-8-19(20)22(18)28-21/h1-9,14H,10-13,15-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.507 g/mol  logS: -5.61428  SlogP: 4.7983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293004  Sterimol/B1: 2.99046  Sterimol/B2: 4.17087  Sterimol/B3: 4.72105
  Sterimol/B4: 5.35752  Sterimol/L: 20.1101 
 
 Surface and Volume Properties
  Accessible surface: 660.254  Positive charged surface: 413.269  Negative charged surface: 246.986  Volume: 371.375
  Hydrophobic surface: 592.323  Hydrophilic surface: 67.931
 
 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: 0
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Ions/Tautomers related molecules


MMs00983339
CHEMDIV-ZINC05050400