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ANALYTICONDISCOVERY-ZINC05413970

 MMsINC code: MMs00036867
Type: Neutral
Formula: C21H28FN5O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC1CCCNC1=O)C(=O)N1CCOCC1)c1ccc(F)cc
1
InChI:   InChI=1/C21H28FN5O6S/c22-15-3-5-16(6-4-15)34(31,32)27-9-8-26(21(30)25-10-12-33-13-11-25)14-18(27)20(29)24-17-2-1-7-23-19(17)28/h3-6,17-18H,1-2,7-14H2,(H,23,28)(H,24,29)/t17-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=149.124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.548 g/mol  logS: -2.73307  SlogP: -0.6524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122675  Sterimol/B1: 3.2861  Sterimol/B2: 4.90353  Sterimol/B3: 6.1015
  Sterimol/B4: 7.46777  Sterimol/L: 16.8045 
 
 Surface and Volume Properties
  Accessible surface: 678.779  Positive charged surface: 472.61  Negative charged surface: 206.169  Volume: 423.625
  Hydrophobic surface: 520.782  Hydrophilic surface: 157.997
 
 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.