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PUBCHEM-ZINC03702992

 MMsINC code: MMs03049762
Type: Neutral
Formula: C22H32N2O2S
SMILES:   s1c(ccc1CC)C1NCCc2c1cc(OCCN(CC)CC)c(OC)c2
InChI:   InChI=1/C22H32N2O2S/c1-5-17-8-9-21(27-17)22-18-15-20(26-13-12-24(6-2)7-3)19(25-4)14-16(18)10-11-23-22/h8-9,14-15,22-23H,5-7,10-13H2,1-4H3/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.576 g/mol  logS: -4.05205  SlogP: 4.37024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112222  Sterimol/B1: 2.24105  Sterimol/B2: 2.89082  Sterimol/B3: 5.16677
  Sterimol/B4: 10.1354  Sterimol/L: 16.1762 
 
 Surface and Volume Properties
  Accessible surface: 684.434  Positive charged surface: 536.192  Negative charged surface: 148.243  Volume: 397.375
  Hydrophobic surface: 602.506  Hydrophilic surface: 81.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03049763
PUBCHEM-ZINC03702992