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ASINEX-ZINC00856437

 MMsINC code: MMs00195275
Type: Neutral
Formula: C23H21N3O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(cccc2)c1O)c1nc(cc(n1)C)C
InChI:   InChI=1/C23H21N3O3S2/c1-14-8-10-17(11-9-14)31(28,29)26-20-13-21(22(27)19-7-5-4-6-18(19)20)30-23-24-15(2)12-16(3)25-23/h4-13,26-27H,1-3H3

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Potential Energy
Epot(MMFF94)=82.5434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.571 g/mol  logS: -8.01321  SlogP: 5.21266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137414  Sterimol/B1: 2.64776  Sterimol/B2: 2.79784  Sterimol/B3: 7.26023
  Sterimol/B4: 8.70143  Sterimol/L: 17.3608 
 
 Surface and Volume Properties
  Accessible surface: 692.854  Positive charged surface: 367.729  Negative charged surface: 320.002  Volume: 406.75
  Hydrophobic surface: 538.018  Hydrophilic surface: 154.836
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.