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PUBCHEM-ZINC03641958

 MMsINC code: MMs03031603
Type: Neutral
Formula: C20H24N2OS
SMILES:   S1c2c(N(CCN(CC)CC)C(=O)C1c1ccccc1)cccc2
InChI:   InChI=1/C20H24N2OS/c1-3-21(4-2)14-15-22-17-12-8-9-13-18(17)24-19(20(22)23)16-10-6-5-7-11-16/h5-13,19H,3-4,14-15H2,1-2H3/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.491 g/mol  logS: -4.97143  SlogP: 4.3039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223801  Sterimol/B1: 2.50547  Sterimol/B2: 5.2932  Sterimol/B3: 6.06737
  Sterimol/B4: 6.62696  Sterimol/L: 13.5576 
 
 Surface and Volume Properties
  Accessible surface: 587.506  Positive charged surface: 357.216  Negative charged surface: 230.29  Volume: 342
  Hydrophobic surface: 477.355  Hydrophilic surface: 110.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03031604
PUBCHEM-ZINC03641958