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ASINEX-ZINC04160423

 MMsINC code: MMs00311871
Type: Neutral
Formula: C21H21N3O4S
SMILES:   S=C(Nc1ccc(cc1)C)N(CC1=Cc2c(NC1=O)cc1OCOc1c2)CCO
InChI:   InChI=1/C21H21N3O4S/c1-13-2-4-16(5-3-13)22-21(29)24(6-7-25)11-15-8-14-9-18-19(28-12-27-18)10-17(14)23-20(15)26/h2-5,8-10,25H,6-7,11-12H2,1H3,(H,22,29)(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.482 g/mol  logS: -5.6365  SlogP: 2.75052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633147  Sterimol/B1: 2.47436  Sterimol/B2: 3.83271  Sterimol/B3: 4.26578
  Sterimol/B4: 8.82574  Sterimol/L: 19.7415 
 
 Surface and Volume Properties
  Accessible surface: 652.018  Positive charged surface: 435.803  Negative charged surface: 216.215  Volume: 372.375
  Hydrophobic surface: 456.556  Hydrophilic surface: 195.462
 
 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.