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ENAMINE-ZINC03257604

 MMsINC code: MMs01334551
Type: Neutral
Formula: C20H17FN4O3S2
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccc(S(=O)(=O)N)cc1)C)-c1ccc(F)cc1
InChI:   InChI=1/C20H17FN4O3S2/c1-12-17-10-18(29-20(17)25(24-12)15-6-4-14(21)5-7-15)19(26)23-11-13-2-8-16(9-3-13)30(22,27)28/h2-10H,11H2,1H3,(H,23,26)(H2,22,27,28)

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Potential Energy
Epot(MMFF94)=67.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.511 g/mol  logS: -6.70565  SlogP: 3.37832  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340697  Sterimol/B1: 2.24374  Sterimol/B2: 3.50558  Sterimol/B3: 3.75895
  Sterimol/B4: 10.4239  Sterimol/L: 18.589 
 
 Surface and Volume Properties
  Accessible surface: 698.977  Positive charged surface: 332.191  Negative charged surface: 361.109  Volume: 375.5
  Hydrophobic surface: 505.653  Hydrophilic surface: 193.324
 
 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


MMs01334552
ENAMINE-ZINC03257604