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PUBCHEM-ZINC02036780

 MMsINC code: MMs02861421
Type: Neutral
Formula: C22H31NOS
SMILES:   S(CCCC)c1ccc(cc1C)C(OCCN(C)C)c1ccccc1
InChI:   InChI=1/C22H31NOS/c1-5-6-16-25-21-13-12-20(17-18(21)2)22(24-15-14-23(3)4)19-10-8-7-9-11-19/h7-13,17,22H,5-6,14-16H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.562 g/mol  logS: -5.39294  SlogP: 5.65032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164415  Sterimol/B1: 4.06535  Sterimol/B2: 5.37401  Sterimol/B3: 6.8145
  Sterimol/B4: 7.97523  Sterimol/L: 16.7913 
 
 Surface and Volume Properties
  Accessible surface: 707.631  Positive charged surface: 515.476  Negative charged surface: 192.155  Volume: 387.125
  Hydrophobic surface: 657.093  Hydrophilic surface: 50.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02861422
PUBCHEM-ZINC02036780