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ASINEX-ZINC00150458

 MMsINC code: MMs00082885
Type: Neutral
Formula: C15H20N4O2S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)N(CC)CC)C2=O
InChI:   InChI=1/C15H20N4O2S/c1-3-18(4-2)12(20)9-19-15(21)13-10-7-5-6-8-11(10)22-14(13)16-17-19/h3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -3.52954  SlogP: 2.94974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0685561  Sterimol/B1: 2.59179  Sterimol/B2: 3.24103  Sterimol/B3: 4.51666
  Sterimol/B4: 6.23941  Sterimol/L: 15.5516 
 
 Surface and Volume Properties
  Accessible surface: 548.778  Positive charged surface: 351.135  Negative charged surface: 197.643  Volume: 298.625
  Hydrophobic surface: 454.94  Hydrophilic surface: 93.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.