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ANALYTICONDISCOVERY-ZINC04277892

 MMsINC code: MMs00035433
Type: Neutral
Formula: C22H38N4O5S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N)
C
InChI:   InChI=1/C22H38N4O5S/c1-32(30,31)25-12-13-26(22(29)17-10-6-3-7-11-17)19(15-25)21(28)24-18(20(23)27)14-16-8-4-2-5-9-16/h16-19H,2-15H2,1H3,(H2,23,27)(H,24,28)/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=89.3779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.635 g/mol  logS: -4.99869  SlogP: 0.9796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784981  Sterimol/B1: 1.99271  Sterimol/B2: 3.76207  Sterimol/B3: 4.11081
  Sterimol/B4: 11.4158  Sterimol/L: 18.1344 
 
 Surface and Volume Properties
  Accessible surface: 714.358  Positive charged surface: 532.356  Negative charged surface: 182.002  Volume: 441.625
  Hydrophobic surface: 552.089  Hydrophilic surface: 162.269
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.