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ENAMINE-ZINC02632498

 MMsINC code: MMs01263252
Type: Neutral
Formula: C22H19N3O3S2
SMILES:   s1c2cc(NC(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)ccc2nc1C
InChI:   InChI=1/C22H19N3O3S2/c1-15-23-20-13-10-17(14-21(20)29-15)24-22(26)16-8-11-19(12-9-16)30(27,28)25(2)18-6-4-3-5-7-18/h3-14H,1-2H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=101.496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.544 g/mol  logS: -5.76969  SlogP: 4.68212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357485  Sterimol/B1: 3.67047  Sterimol/B2: 3.67719  Sterimol/B3: 4.15608
  Sterimol/B4: 6.71446  Sterimol/L: 20.5023 
 
 Surface and Volume Properties
  Accessible surface: 692.466  Positive charged surface: 377.072  Negative charged surface: 315.394  Volume: 389.75
  Hydrophobic surface: 583.43  Hydrophilic surface: 109.036
 
 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: no related molecules available.