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ENAMINE-ZINC06882257

 MMsINC code: MMs01710884
Type: Neutral
Formula: C23H25N3OS
SMILES:   s1c2c(nc1C1N(CCC1)CC(=O)NC1CCCc3c1cccc3)cccc2
InChI:   InChI=1/C23H25N3OS/c27-22(24-18-11-5-8-16-7-1-2-9-17(16)18)15-26-14-6-12-20(26)23-25-19-10-3-4-13-21(19)28-23/h1-4,7,9-10,13,18,20H,5-6,8,11-12,14-15H2,(H,24,27)/t18-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.539 g/mol  logS: -5.16697  SlogP: 4.81797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779907  Sterimol/B1: 2.4825  Sterimol/B2: 2.58916  Sterimol/B3: 5.16121
  Sterimol/B4: 9.63255  Sterimol/L: 16.1356 
 
 Surface and Volume Properties
  Accessible surface: 664.631  Positive charged surface: 430.402  Negative charged surface: 234.229  Volume: 379.75
  Hydrophobic surface: 618.053  Hydrophilic surface: 46.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01710885
ENAMINE-ZINC06882257