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ASINEX-ZINC00904470

 MMsINC code: MMs00214140
Type: Neutral
Formula: C21H24N4O2S
SMILES:   S(CC(=O)NC1CCCC1)c1nnc(n1Cc1occc1)Cc1ccccc1
InChI:   InChI=1/C21H24N4O2S/c26-20(22-17-9-4-5-10-17)15-28-21-24-23-19(13-16-7-2-1-3-8-16)25(21)14-18-11-6-12-27-18/h1-3,6-8,11-12,17H,4-5,9-10,13-15H2,(H,22,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.515 g/mol  logS: -5.78324  SlogP: 3.92747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545681  Sterimol/B1: 2.53975  Sterimol/B2: 3.16639  Sterimol/B3: 4.54447
  Sterimol/B4: 10.8623  Sterimol/L: 18.343 
 
 Surface and Volume Properties
  Accessible surface: 695.147  Positive charged surface: 423.748  Negative charged surface: 271.398  Volume: 383.625
  Hydrophobic surface: 581.43  Hydrophilic surface: 113.717
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.