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ANALYTICONDISCOVERY-ZINC04147959

 MMsINC code: MMs00029222
Type: Neutral
Formula: C22H25FN4O6S
SMILES:   S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1cccnc1)C(OC)=O)C(=O)c1cc(F)ccc
1)C
InChI:   InChI=1/C22H25FN4O6S/c1-33-22(30)18(11-15-5-4-8-24-13-15)25-20(28)19-14-26(9-10-27(19)34(2,31)32)21(29)16-6-3-7-17(23)12-16/h3-8,12-13,18-19H,9-11,14H2,1-2H3,(H,25,28)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.528 g/mol  logS: -2.90485  SlogP: 0.20717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141745  Sterimol/B1: 2.94137  Sterimol/B2: 4.71757  Sterimol/B3: 6.5965
  Sterimol/B4: 6.72236  Sterimol/L: 15.5671 
 
 Surface and Volume Properties
  Accessible surface: 665.342  Positive charged surface: 445.686  Negative charged surface: 219.656  Volume: 423.625
  Hydrophobic surface: 550.89  Hydrophilic surface: 114.452
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.