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ANALYTICONDISCOVERY-ZINC04277903

 MMsINC code: MMs00035444
Type: Neutral
Formula: C20H35N5O6S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)N1CCOCC1)C(=O)NC(CC1CCCCC1)C(=O)N)
C
InChI:   InChI=1/C20H35N5O6S/c1-32(29,30)24-7-8-25(20(28)23-9-11-31-12-10-23)17(14-24)19(27)22-16(18(21)26)13-15-5-3-2-4-6-15/h15-17H,2-14H2,1H3,(H2,21,26)(H,22,27)/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=146.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.595 g/mol  logS: -3.17088  SlogP: -0.6751  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204191  Sterimol/B1: 2.10406  Sterimol/B2: 4.27279  Sterimol/B3: 5.22234
  Sterimol/B4: 10.6601  Sterimol/L: 15.4996 
 
 Surface and Volume Properties
  Accessible surface: 684.051  Positive charged surface: 518.519  Negative charged surface: 165.531  Volume: 427
  Hydrophobic surface: 504.459  Hydrophilic surface: 179.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.