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ENAMINE-ZINC03343846

 MMsINC code: MMs01384838
Type: Neutral
Formula: C16H18FN3O3S
SMILES:   S(=O)(=O)(N)c1ccc(NC(=O)C(Nc2ccc(F)cc2C)C)cc1
InChI:   InChI=1/C16H18FN3O3S/c1-10-9-12(17)3-8-15(10)19-11(2)16(21)20-13-4-6-14(7-5-13)24(18,22)23/h3-9,11,19H,1-2H3,(H,20,21)(H2,18,22,23)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.7043 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -4.18704  SlogP: 2.22062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043299  Sterimol/B1: 2.21009  Sterimol/B2: 2.82165  Sterimol/B3: 4.13907
  Sterimol/B4: 6.59617  Sterimol/L: 18.6375 
 
 Surface and Volume Properties
  Accessible surface: 591.559  Positive charged surface: 310.635  Negative charged surface: 280.923  Volume: 307.875
  Hydrophobic surface: 399.227  Hydrophilic surface: 192.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs01384839
ENAMINE-ZINC03343846