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ENAMINE-ZINC02629330

 MMsINC code: MMs01261143
Type: Neutral
Formula: C19H22N4O2S
SMILES:   S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1CCCN(C)C
InChI:   InChI=1/C19H22N4O2S/c1-22(2)11-6-12-23-18(25)14-7-3-4-8-15(14)21-19(23)26-13-17(24)16-9-5-10-20-16/h3-5,7-10,20H,6,11-13H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.0182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.477 g/mol  logS: -3.92835  SlogP: 3.0258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0464332  Sterimol/B1: 2.386  Sterimol/B2: 3.43391  Sterimol/B3: 3.72046
  Sterimol/B4: 11.6178  Sterimol/L: 16.4039 
 
 Surface and Volume Properties
  Accessible surface: 642.455  Positive charged surface: 428.406  Negative charged surface: 214.049  Volume: 354
  Hydrophobic surface: 499.821  Hydrophilic surface: 142.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs01261144
ENAMINE-ZINC02629330