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CHEMDIV-ZINC04885937

 MMsINC code: MMs00961366
Type: Neutral
Formula: C20H23N3OS
SMILES:   s1c2nc3cc(ccc3cc2cc1C(=O)NCC1N(CCC1)CC)C
InChI:   InChI=1/C20H23N3OS/c1-3-23-8-4-5-16(23)12-21-19(24)18-11-15-10-14-7-6-13(2)9-17(14)22-20(15)25-18/h6-7,9-11,16H,3-5,8,12H2,1-2H3,(H,21,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.49 g/mol  logS: -5.7888  SlogP: 3.97202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130785  Sterimol/B1: 2.6534  Sterimol/B2: 2.78578  Sterimol/B3: 3.39798
  Sterimol/B4: 6.07201  Sterimol/L: 20.3105 
 
 Surface and Volume Properties
  Accessible surface: 632.032  Positive charged surface: 386.952  Negative charged surface: 234.736  Volume: 346.25
  Hydrophobic surface: 536.673  Hydrophilic surface: 95.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00961367
CHEMDIV-ZINC04885937