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ANALYTICONDISCOVERY-ZINC05413447

 MMsINC code: MMs00036696
Type: Neutral
Formula: C21H37N5O5S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(CC1CCCCC1)C(=O)N)C(=O)C1CCNCC1)C
InChI:   InChI=1/C21H37N5O5S/c1-32(30,31)26-12-11-25(21(29)16-7-9-23-10-8-16)14-18(26)20(28)24-17(19(22)27)13-15-5-3-2-4-6-15/h15-18,23H,2-14H2,1H3,(H2,22,27)(H,24,28)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=85.8349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 471.623 g/mol  logS: -3.21997  SlogP: -0.6011  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114544  Sterimol/B1: 2.442  Sterimol/B2: 2.494  Sterimol/B3: 5.27654
  Sterimol/B4: 12.0371  Sterimol/L: 15.2176 
 
 Surface and Volume Properties
  Accessible surface: 706.671  Positive charged surface: 514.847  Negative charged surface: 191.824  Volume: 435.5
  Hydrophobic surface: 506.819  Hydrophilic surface: 199.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00036697
ANALYTICONDISCOVERY-ZINC05413447