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ASINEX-ZINC04160412

 MMsINC code: MMs00311860
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCOc1c2)Cc1ccccc1)NCC
InChI:   InChI=1/C21H21N3O3S/c1-2-22-21(28)24(11-14-6-4-3-5-7-14)12-16-8-15-9-18-19(27-13-26-18)10-17(15)23-20(16)25/h3-10H,2,11-13H2,1H3,(H,22,28)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.63637  SlogP: 3.4138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558446  Sterimol/B1: 2.34601  Sterimol/B2: 2.68989  Sterimol/B3: 5.15845
  Sterimol/B4: 10.3738  Sterimol/L: 17.2718 
 
 Surface and Volume Properties
  Accessible surface: 629.656  Positive charged surface: 397.107  Negative charged surface: 232.548  Volume: 368.25
  Hydrophobic surface: 447.141  Hydrophilic surface: 182.515
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.