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ENAMINE-ZINC03219618

 MMsINC code: MMs01312577
Type: Neutral
Formula: C18H17FN4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCCC1C(=O)Nc1cc(F)ccc1
InChI:   InChI=1/C18H17FN4O3S2/c19-12-5-3-6-13(11-12)20-18(24)15-8-1-2-10-23(15)28(25,26)16-9-4-7-14-17(16)22-27-21-14/h3-7,9,11,15H,1-2,8,10H2,(H,20,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.489 g/mol  logS: -4.85375  SlogP: 3.0123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145299  Sterimol/B1: 2.70153  Sterimol/B2: 5.50026  Sterimol/B3: 5.82571
  Sterimol/B4: 5.9148  Sterimol/L: 14.9483 
 
 Surface and Volume Properties
  Accessible surface: 573.352  Positive charged surface: 348.438  Negative charged surface: 224.914  Volume: 346.25
  Hydrophobic surface: 420.209  Hydrophilic surface: 153.143
 
 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.