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PUBCHEM-ZINC03702995

 MMsINC code: MMs03049768
Type: Neutral
Formula: C21H30N2O2S
SMILES:   s1c(ccc1CC)C1NCCc2c1cc(OCCCN(C)C)c(OC)c2
InChI:   InChI=1/C21H30N2O2S/c1-5-16-7-8-20(26-16)21-17-14-19(25-12-6-11-23(2)3)18(24-4)13-15(17)9-10-22-21/h7-8,13-14,21-22H,5-6,9-12H2,1-4H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.549 g/mol  logS: -3.5994  SlogP: 3.98014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130774  Sterimol/B1: 2.12454  Sterimol/B2: 2.80744  Sterimol/B3: 6.11129
  Sterimol/B4: 11.5105  Sterimol/L: 16.4209 
 
 Surface and Volume Properties
  Accessible surface: 678.414  Positive charged surface: 555.099  Negative charged surface: 123.315  Volume: 383.125
  Hydrophobic surface: 620.002  Hydrophilic surface: 58.412
 
 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


MMs03049769
PUBCHEM-ZINC03702995