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ASINEX-ZINC04848379

 MMsINC code: MMs00378763
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)c1ccc(cc1)C
InChI:   InChI=1/C19H24N4O4S/c1-14-3-5-15(6-4-14)23(13-17(25)20-9-11-27-2)18(26)8-7-16(24)22-19-21-10-12-28-19/h3-6,10,12H,7-9,11,13H2,1-2H3,(H,20,25)(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.7532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -3.50175  SlogP: 1.96602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468132  Sterimol/B1: 2.13498  Sterimol/B2: 3.1712  Sterimol/B3: 4.39576
  Sterimol/B4: 9.88469  Sterimol/L: 21.3239 
 
 Surface and Volume Properties
  Accessible surface: 714.331  Positive charged surface: 508.201  Negative charged surface: 206.13  Volume: 376.75
  Hydrophobic surface: 570.322  Hydrophilic surface: 144.009
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.