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ENAMINE-ZINC04241283

MMsINC code: MMs01536626

Type: Neutral
Formula: C20H21N3OS
SMILES:   S(CC(=O)N(Cc1ccc(cc1)C)C)c1nc(nc2c1cccc2)C
InChI:   InChI=1/C20H21N3OS/c1-14-8-10-16(11-9-14)12-23(3)19(24)13-25-20-17-6-4-5-7-18(17)21-15(2)22-20/h4-11H,12-13H2,1-3H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=66.9686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.76777  SlogP: 4.26374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0812073  Sterimol/B1: 2.3043  Sterimol/B2: 3.6158  Sterimol/B3: 6.32752
  Sterimol/B4: 6.80587  Sterimol/L: 18.0055 
 
 Surface and Volume Properties
  Accessible surface: 643.309  Positive charged surface: 397.406  Negative charged surface: 240.237  Volume: 346.5
  Hydrophobic surface: 544.743  Hydrophilic surface: 98.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.