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ENAMINE-ZINC05938124

 MMsINC code: MMs01647148
Type: Neutral
Formula: C19H21N5O2S
SMILES:   S(CC(=O)N(Cc1ccc(OC)cc1)C)c1nnnn1-c1cc(ccc1)C
InChI:   InChI=1/C19H21N5O2S/c1-14-5-4-6-16(11-14)24-19(20-21-22-24)27-13-18(25)23(2)12-15-7-9-17(26-3)10-8-15/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.476 g/mol  logS: -5.03525  SlogP: 2.99642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047018  Sterimol/B1: 3.54233  Sterimol/B2: 4.67468  Sterimol/B3: 4.67713
  Sterimol/B4: 6.49657  Sterimol/L: 18.4097 
 
 Surface and Volume Properties
  Accessible surface: 660.316  Positive charged surface: 395.565  Negative charged surface: 230.741  Volume: 361.25
  Hydrophobic surface: 550.467  Hydrophilic surface: 109.849
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.