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ASINEX-ZINC04848347

 MMsINC code: MMs00378731
Type: Neutral
Formula: C21H28N4O3S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NC(C)(C)C)c1ccc(cc1)CC
InChI:   InChI=1/C21H28N4O3S/c1-5-15-6-8-16(9-7-15)25(14-18(27)24-21(2,3)4)19(28)11-10-17(26)23-20-22-12-13-29-20/h6-9,12-13H,5,10-11,14H2,1-4H3,(H,24,27)(H,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.546 g/mol  logS: -4.85596  SlogP: 3.37207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06595  Sterimol/B1: 2.02421  Sterimol/B2: 3.07378  Sterimol/B3: 4.50681
  Sterimol/B4: 10.8235  Sterimol/L: 19.8396 
 
 Surface and Volume Properties
  Accessible surface: 728.204  Positive charged surface: 481.418  Negative charged surface: 246.785  Volume: 403
  Hydrophobic surface: 532.476  Hydrophilic surface: 195.728
 
 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.