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ENAMINE-ZINC05267064

 MMsINC code: MMs01605674
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)c1cc(n(CCC)c1C)C)C1=NC(=O)c2c(nc(cc2C)C)N1
InChI:   InChI=1/C20H24N4O2S/c1-6-7-24-13(4)9-15(14(24)5)16(25)10-27-20-22-18-17(19(26)23-20)11(2)8-12(3)21-18/h8-9H,6-7,10H2,1-5H3,(H,21,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -4.67196  SlogP: 4.33098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139127  Sterimol/B1: 2.49423  Sterimol/B2: 3.79295  Sterimol/B3: 4.55101
  Sterimol/B4: 4.76447  Sterimol/L: 21.1199 
 
 Surface and Volume Properties
  Accessible surface: 672.747  Positive charged surface: 427.789  Negative charged surface: 244.959  Volume: 368.625
  Hydrophobic surface: 481.694  Hydrophilic surface: 191.053
 
 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: no related molecules available.