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ASINEX-ZINC04411385

 MMsINC code: MMs00333475
Type: Neutral
Formula: C19H24N4O4S
SMILES:   s1ccnc1NC(=O)CCC(=O)N(CC(=O)NCc1ccccc1)CCOC
InChI:   InChI=1/C19H24N4O4S/c1-27-11-10-23(14-17(25)21-13-15-5-3-2-4-6-15)18(26)8-7-16(24)22-19-20-9-12-28-19/h2-6,9,12H,7-8,10-11,13-14H2,1H3,(H,21,25)(H,20,22,24)

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Potential Energy
Epot(MMFF94)=70.9067 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.491 g/mol  logS: -2.97187  SlogP: 1.9196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362756  Sterimol/B1: 2.20502  Sterimol/B2: 2.27316  Sterimol/B3: 4.58566
  Sterimol/B4: 8.63301  Sterimol/L: 22.1432 
 
 Surface and Volume Properties
  Accessible surface: 716.256  Positive charged surface: 496.023  Negative charged surface: 220.233  Volume: 379.25
  Hydrophobic surface: 568.472  Hydrophilic surface: 147.784
 
 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.