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ASINEX-ZINC04848378

 MMsINC code: MMs00378762
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCCOC)c1cc(ccc1)C
InChI:   InChI=1/C19H24N4O4S/c1-14-4-3-5-15(12-14)23(13-17(25)20-8-10-27-2)18(26)7-6-16(24)22-19-21-9-11-28-19/h3-5,9,11-12H,6-8,10,13H2,1-2H3,(H,20,25)(H,21,22,24)

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Potential Energy
Epot(MMFF94)=84.5692 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: 0.0639525  Sterimol/B1: 2.28324  Sterimol/B2: 2.76377  Sterimol/B3: 6.23143
  Sterimol/B4: 8.22066  Sterimol/L: 21.327 
 
 Surface and Volume Properties
  Accessible surface: 719.576  Positive charged surface: 508.367  Negative charged surface: 211.209  Volume: 375.625
  Hydrophobic surface: 571.868  Hydrophilic surface: 147.708
 
 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.