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ASINEX-ZINC04133197

 MMsINC code: MMs00308993
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc(OC)cc2)Cc1cc2OCOc2cc1)NC
InChI:   InChI=1/C21H21N3O4S/c1-22-21(29)24(10-13-3-6-18-19(7-13)28-12-27-18)11-15-8-14-4-5-16(26-2)9-17(14)23-20(15)25/h3-9H,10-12H2,1-2H3,(H,22,29)(H,23,25)

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Potential Energy
Epot(MMFF94)=89.7065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.35954  SlogP: 3.0323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421713  Sterimol/B1: 2.24136  Sterimol/B2: 3.48167  Sterimol/B3: 4.21342
  Sterimol/B4: 9.05767  Sterimol/L: 20.0779 
 
 Surface and Volume Properties
  Accessible surface: 646.571  Positive charged surface: 446.322  Negative charged surface: 200.249  Volume: 375.75
  Hydrophobic surface: 465.895  Hydrophilic surface: 180.676
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.