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CHEMDIV-ZINC06798740

 MMsINC code: MMs01027096
Type: Neutral
Formula: C22H25N3OS
SMILES:   S(c1c2c([nH]c1C(=O)NCC1N(CCC1)CC)cccc2)c1ccccc1
InChI:   InChI=1/C22H25N3OS/c1-2-25-14-8-9-16(25)15-23-22(26)20-21(27-17-10-4-3-5-11-17)18-12-6-7-13-19(18)24-20/h3-7,10-13,16,24H,2,8-9,14-15H2,1H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.2767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.528 g/mol  logS: -5.59657  SlogP: 4.5332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108622  Sterimol/B1: 2.62664  Sterimol/B2: 5.95285  Sterimol/B3: 6.00902
  Sterimol/B4: 6.95613  Sterimol/L: 16.7411 
 
 Surface and Volume Properties
  Accessible surface: 669.572  Positive charged surface: 420.659  Negative charged surface: 246.297  Volume: 377.375
  Hydrophobic surface: 599.09  Hydrophilic surface: 70.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01027097
CHEMDIV-ZINC06798740