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PUBCHEM-ZINC02972687

 MMsINC code: MMs02970174
Type: Neutral
Formula: C19H26N4O2S
SMILES:   S(=O)(=O)(NCC(N1CCN(CC1)c1ccccc1)c1cccnc1)CC
InChI:   InChI=1/C19H26N4O2S/c1-2-26(24,25)21-16-19(17-7-6-10-20-15-17)23-13-11-22(12-14-23)18-8-4-3-5-9-18/h3-10,15,19,21H,2,11-14,16H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.509 g/mol  logS: -2.00445  SlogP: 1.9797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135899  Sterimol/B1: 2.4523  Sterimol/B2: 3.61561  Sterimol/B3: 4.6285
  Sterimol/B4: 10.3099  Sterimol/L: 17.1546 
 
 Surface and Volume Properties
  Accessible surface: 626.27  Positive charged surface: 417.235  Negative charged surface: 209.035  Volume: 357.25
  Hydrophobic surface: 501.625  Hydrophilic surface: 124.645
 
 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


MMs02970175
PUBCHEM-ZINC02972687