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ASINEX-ZINC04160437

 MMsINC code: MMs00311886
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S=C(Nc1ccccc1)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCCO
InChI:   InChI=1/C21H21N3O4S/c25-8-4-7-24(21(29)22-16-5-2-1-3-6-16)12-15-9-14-10-18-19(28-13-27-18)11-17(14)23-20(15)26/h1-3,5-6,9-11,25H,4,7-8,12-13H2,(H,22,29)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.36435  SlogP: 2.8322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112793  Sterimol/B1: 2.40256  Sterimol/B2: 3.63912  Sterimol/B3: 5.26128
  Sterimol/B4: 9.60892  Sterimol/L: 17.1024 
 
 Surface and Volume Properties
  Accessible surface: 647.512  Positive charged surface: 416.551  Negative charged surface: 230.961  Volume: 371
  Hydrophobic surface: 438.406  Hydrophilic surface: 209.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.