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ENAMINE-ZINC05416325

 MMsINC code: MMs01610604
Type: Neutral
Formula: C21H17N3O3S
SMILES:   S(=O)(=O)(N)c1cc(\N=C/2\c3c(N(Cc4ccccc4)C\2=O)cccc3)ccc1
InChI:   InChI=1/C21H17N3O3S/c22-28(26,27)17-10-6-9-16(13-17)23-20-18-11-4-5-12-19(18)24(21(20)25)14-15-7-2-1-3-8-15/h1-13H,14H2,(H2,22,26,27)/b23-20+

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Potential Energy
Epot(MMFF94)=75.4142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.451 g/mol  logS: -5.84787  SlogP: 3.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11252  Sterimol/B1: 2.72373  Sterimol/B2: 3.04607  Sterimol/B3: 5.66493
  Sterimol/B4: 7.38817  Sterimol/L: 15.9289 
 
 Surface and Volume Properties
  Accessible surface: 617.678  Positive charged surface: 327.068  Negative charged surface: 290.611  Volume: 349.875
  Hydrophobic surface: 422.823  Hydrophilic surface: 194.855
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01610605
ENAMINE-ZINC05416325