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ASINEX-ZINC00891059

 MMsINC code: MMs00209432
Type: Neutral
Formula: C21H21N3O3S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1ccccc1)NC
InChI:   InChI=1/C21H21N3O3S/c1-22-21(28)24(12-14-5-3-2-4-6-14)13-16-9-15-10-18-19(27-8-7-26-18)11-17(15)23-20(16)25/h2-6,9-11H,7-8,12-13H2,1H3,(H,22,28)(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.483 g/mol  logS: -5.27517  SlogP: 3.7509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422284  Sterimol/B1: 1.97786  Sterimol/B2: 3.17131  Sterimol/B3: 4.31468
  Sterimol/B4: 8.50381  Sterimol/L: 19.0667 
 
 Surface and Volume Properties
  Accessible surface: 638.458  Positive charged surface: 421.827  Negative charged surface: 211.832  Volume: 366.25
  Hydrophobic surface: 490.258  Hydrophilic surface: 148.2
 
 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.