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PUBCHEM-ZINC03702993

 MMsINC code: MMs03049764
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.62 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: 0.129493  Sterimol/B1: 2.14274  Sterimol/B2: 2.40763  Sterimol/B3: 5.67573
  Sterimol/B4: 11.6647  Sterimol/L: 15.5534 
 
 Surface and Volume Properties
  Accessible surface: 687.743  Positive charged surface: 538.763  Negative charged surface: 148.98  Volume: 398.75
  Hydrophobic surface: 602.067  Hydrophilic surface: 85.676
 
 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


MMs03049765
PUBCHEM-ZINC03702993