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PUBCHEM-ZINC03702990

 MMsINC code: MMs03049758
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1c(ccc1CC)C1NCCc2c1cc(OCCN(C)C)c(OC)c2
InChI:   InChI=1/C20H28N2O2S/c1-5-15-6-7-19(25-15)20-16-13-18(24-11-10-22(2)3)17(23-4)12-14(16)8-9-21-20/h6-7,12-13,20-21H,5,8-11H2,1-4H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -3.39763  SlogP: 3.59004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13883  Sterimol/B1: 2.29626  Sterimol/B2: 2.96728  Sterimol/B3: 4.89304
  Sterimol/B4: 9.53302  Sterimol/L: 15.5172 
 
 Surface and Volume Properties
  Accessible surface: 660.296  Positive charged surface: 535.951  Negative charged surface: 124.345  Volume: 363
  Hydrophobic surface: 605.671  Hydrophilic surface: 54.625
 
 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


MMs03049759
PUBCHEM-ZINC03702990