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ASINEX-ZINC00646328

 MMsINC code: MMs00144940
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)Nc1ccc(OC)cc1)C2=O
InChI:   InChI=1/C18H18N4O3S/c1-25-12-8-6-11(7-9-12)19-15(23)10-22-18(24)16-13-4-2-3-5-14(13)26-17(16)20-21-22/h6-9H,2-5,10H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3513 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.433 g/mol  logS: -4.85535  SlogP: 3.72864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06639  Sterimol/B1: 2.17874  Sterimol/B2: 3.95895  Sterimol/B3: 4.1696
  Sterimol/B4: 6.77463  Sterimol/L: 18.6169 
 
 Surface and Volume Properties
  Accessible surface: 607.753  Positive charged surface: 389.375  Negative charged surface: 218.378  Volume: 331.875
  Hydrophobic surface: 526.437  Hydrophilic surface: 81.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.