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ENAMINE-ZINC03476543

 MMsINC code: MMs01463766
Type: Neutral
Formula: C23H21N3O3S2
SMILES:   s1c2c(nc1NC(=O)CCN(S(=O)(=O)c1ccc(cc1)C)c1ccccc1)cccc2
InChI:   InChI=1/C23H21N3O3S2/c1-17-11-13-19(14-12-17)31(28,29)26(18-7-3-2-4-8-18)16-15-22(27)25-23-24-20-9-5-6-10-21(20)30-23/h2-14H,15-16H2,1H3,(H,24,25,27)

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Potential Energy
Epot(MMFF94)=94.0502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -6.76142  SlogP: 4.82882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0440947  Sterimol/B1: 2.16294  Sterimol/B2: 2.58347  Sterimol/B3: 5.20113
  Sterimol/B4: 10.673  Sterimol/L: 19.9125 
 
 Surface and Volume Properties
  Accessible surface: 722.547  Positive charged surface: 372.74  Negative charged surface: 349.807  Volume: 406.25
  Hydrophobic surface: 589.623  Hydrophilic surface: 132.924
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.