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ENAMINE-ZINC02623810

 MMsINC code: MMs01257220
Type: Neutral
Formula: C20H22FN3O4S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1ccc(cc1)C(=O)NNC(=O)c1ccccc1F
InChI:   InChI=1/C20H22FN3O4S/c21-18-8-4-3-7-17(18)20(26)23-22-19(25)15-9-11-16(12-10-15)29(27,28)24-13-5-1-2-6-14-24/h3-4,7-12H,1-2,5-6,13-14H2,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -4.74786  SlogP: 2.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025605  Sterimol/B1: 2.73068  Sterimol/B2: 3.52713  Sterimol/B3: 4.86673
  Sterimol/B4: 5.41096  Sterimol/L: 21.7051 
 
 Surface and Volume Properties
  Accessible surface: 659.505  Positive charged surface: 361.335  Negative charged surface: 298.17  Volume: 369.25
  Hydrophobic surface: 522.707  Hydrophilic surface: 136.798
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.