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ASINEX-ZINC04848329

 MMsINC code: MMs00378715
Type: Neutral
Formula: C19H24N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H24N4O3S/c1-13(2)21-17(25)12-23(15-6-4-14(3)5-7-15)18(26)9-8-16(24)22-19-20-10-11-27-19/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,21,25)(H,20,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.492 g/mol  logS: -4.01353  SlogP: 2.72802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637652  Sterimol/B1: 2.17402  Sterimol/B2: 3.0368  Sterimol/B3: 4.64961
  Sterimol/B4: 10.512  Sterimol/L: 19.4187 
 
 Surface and Volume Properties
  Accessible surface: 686.625  Positive charged surface: 452.026  Negative charged surface: 234.599  Volume: 369.5
  Hydrophobic surface: 513.469  Hydrophilic surface: 173.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.