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ENAMINE-ZINC03546896

 MMsINC code: MMs01501235
Type: Neutral
Formula: C21H23FN4O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)CN1C(=O)C(NC1=O)(C)c1ccccc1)c1ccccc1F
InChI:   InChI=1/C21H23FN4O4S/c1-21(16-7-3-2-4-8-16)19(27)26(20(28)23-21)15-24-11-13-25(14-12-24)31(29,30)18-10-6-5-9-17(18)22/h2-10H,11-15H2,1H3,(H,23,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4896 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.503 g/mol  logS: -3.88471  SlogP: 1.8682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0947245  Sterimol/B1: 2.37075  Sterimol/B2: 3.85001  Sterimol/B3: 6.0367
  Sterimol/B4: 6.06529  Sterimol/L: 17.442 
 
 Surface and Volume Properties
  Accessible surface: 659.636  Positive charged surface: 379.191  Negative charged surface: 280.445  Volume: 391.25
  Hydrophobic surface: 504.752  Hydrophilic surface: 154.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.