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ANALYTICONDISCOVERY-ZINC05440750

 MMsINC code: MMs00038404
Type: Neutral
Formula: C18H24N4O5S
SMILES:   s1cccc1C(=O)N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)COC
InChI:   InChI=1/C18H24N4O5S/c1-27-11-15(23)21-7-8-22(18(26)14-5-3-9-28-14)13(10-21)17(25)20-12-4-2-6-19-16(12)24/h3,5,9,12-13H,2,4,6-8,10-11H2,1H3,(H,19,24)(H,20,25)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=171.272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.479 g/mol  logS: -2.48727  SlogP: -0.5577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437175  Sterimol/B1: 2.40132  Sterimol/B2: 2.43839  Sterimol/B3: 4.28347
  Sterimol/B4: 10.3862  Sterimol/L: 17.7991 
 
 Surface and Volume Properties
  Accessible surface: 650.609  Positive charged surface: 472.904  Negative charged surface: 177.706  Volume: 361.375
  Hydrophobic surface: 511.287  Hydrophilic surface: 139.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.