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ASINEX-ZINC00891115

 MMsINC code: MMs00209445
Type: Neutral
Formula: C21H22N4O3S
SMILES:   S=C(N(Cc1cc2c(nc1O)cc1OCCOc1c2)Cc1cccnc1)NCC
InChI:   InChI=1/C21H22N4O3S/c1-2-23-21(29)25(12-14-4-3-5-22-11-14)13-16-8-15-9-18-19(28-7-6-27-18)10-17(15)24-20(16)26/h3-5,8-11H,2,6-7,12-13H2,1H3,(H,23,29)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.498 g/mol  logS: -4.34424  SlogP: 3.536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481794  Sterimol/B1: 2.52843  Sterimol/B2: 2.70489  Sterimol/B3: 5.1344
  Sterimol/B4: 9.25327  Sterimol/L: 19.0623 
 
 Surface and Volume Properties
  Accessible surface: 648.38  Positive charged surface: 444.843  Negative charged surface: 198.245  Volume: 378.875
  Hydrophobic surface: 465.817  Hydrophilic surface: 182.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.