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ENAMINE-ZINC02645222

 MMsINC code: MMs01271666
Type: Neutral
Formula: C21H20N4OS
SMILES:   S(CC(=O)c1c2c([nH]c1)c(ccc2)CC)c1nnc(n1C)-c1ccccc1
InChI:   InChI=1/C21H20N4OS/c1-3-14-10-7-11-16-17(12-22-19(14)16)18(26)13-27-21-24-23-20(25(21)2)15-8-5-4-6-9-15/h4-12,22H,3,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.484 g/mol  logS: -7.25103  SlogP: 4.85997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100239  Sterimol/B1: 2.08626  Sterimol/B2: 2.59096  Sterimol/B3: 3.5666
  Sterimol/B4: 6.55529  Sterimol/L: 21.0449 
 
 Surface and Volume Properties
  Accessible surface: 657.684  Positive charged surface: 372.515  Negative charged surface: 279.132  Volume: 359.125
  Hydrophobic surface: 497.23  Hydrophilic surface: 160.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.