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ASINEX-ZINC04848355

 MMsINC code: MMs00378739
Type: Neutral
Formula: C20H25FN4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(Cc1ccc(F)cc1)CC(=O)NC(C)(C)C
InChI:   InChI=1/C20H25FN4O3S/c1-20(2,3)24-17(27)13-25(12-14-4-6-15(21)7-5-14)18(28)9-8-16(26)23-19-22-10-11-29-19/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,24,27)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.509 g/mol  logS: -4.10584  SlogP: 3.2108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0921296  Sterimol/B1: 2.91656  Sterimol/B2: 3.45184  Sterimol/B3: 4.43729
  Sterimol/B4: 11.3921  Sterimol/L: 17.3438 
 
 Surface and Volume Properties
  Accessible surface: 711.788  Positive charged surface: 438.236  Negative charged surface: 273.551  Volume: 388.625
  Hydrophobic surface: 528.784  Hydrophilic surface: 183.004
 
 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.