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ASINEX-ZINC00656329

 MMsINC code: MMs00146209
Type: Neutral
Formula: C23H25N3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(OC)ccc1OC)c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O5S/c1-17-4-7-20(8-5-17)32(28,29)26(21-14-19(30-2)6-9-22(21)31-3)16-23(27)25-15-18-10-12-24-13-11-18/h4-14H,15-16H2,1-3H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=112.65 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.535 g/mol  logS: -4.37931  SlogP: 3.18532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0918614  Sterimol/B1: 2.31806  Sterimol/B2: 3.84623  Sterimol/B3: 5.05696
  Sterimol/B4: 12.1804  Sterimol/L: 17.4292 
 
 Surface and Volume Properties
  Accessible surface: 724.607  Positive charged surface: 505.026  Negative charged surface: 219.581  Volume: 420.75
  Hydrophobic surface: 608.28  Hydrophilic surface: 116.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.