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ANALYTICONDISCOVERY-ZINC04277919

 MMsINC code: MMs00035458
Type: Neutral
Formula: C22H39N5O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N
)C
InChI:   InChI=1/C22H39N5O5S/c1-33(31,32)26-12-13-27(22(30)24-17-10-6-3-7-11-17)19(15-26)21(29)25-18(20(23)28)14-16-8-4-2-5-9-16/h16-19H,2-15H2,1H3,(H2,23,28)(H,24,30)(H,25,29)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=66.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.65 g/mol  logS: -4.45653  SlogP: 0.915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674973  Sterimol/B1: 2.06502  Sterimol/B2: 3.96218  Sterimol/B3: 3.97938
  Sterimol/B4: 11.1904  Sterimol/L: 19.4876 
 
 Surface and Volume Properties
  Accessible surface: 742.503  Positive charged surface: 556.388  Negative charged surface: 186.115  Volume: 453.875
  Hydrophobic surface: 570.036  Hydrophilic surface: 172.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.