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PUBCHEM-ZINC03702925

 MMsINC code: MMs03049714
Type: Neutral
Formula: C20H28N2O2S
SMILES:   s1cccc1C1NCCc2c1cc(OCCN(CC)CC)c(OC)c2
InChI:   InChI=1/C20H28N2O2S/c1-4-22(5-2)10-11-24-18-14-16-15(13-17(18)23-3)8-9-21-20(16)19-7-6-12-25-19/h6-7,12-14,20-21H,4-5,8-11H2,1-3H3/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.522 g/mol  logS: -3.53689  SlogP: 3.80787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805304  Sterimol/B1: 3.77544  Sterimol/B2: 3.86194  Sterimol/B3: 4.66501
  Sterimol/B4: 8.79969  Sterimol/L: 15.8049 
 
 Surface and Volume Properties
  Accessible surface: 639.205  Positive charged surface: 468.363  Negative charged surface: 170.842  Volume: 364.5
  Hydrophobic surface: 569.553  Hydrophilic surface: 69.652
 
 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


MMs03049715
PUBCHEM-ZINC03702925