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CHEMDIV-ZINC01784857

 MMsINC code: MMs00868242
Type: Neutral
Formula: C15H20N4O2S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)NCC(C)C)C2=O
InChI:   InChI=1/C15H20N4O2S/c1-9(2)7-16-12(20)8-19-15(21)13-10-5-3-4-6-11(10)22-14(13)17-18-19/h9H,3-8H2,1-2H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -3.71186  SlogP: 2.85354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529455  Sterimol/B1: 2.63986  Sterimol/B2: 2.90687  Sterimol/B3: 4.33487
  Sterimol/B4: 6.5223  Sterimol/L: 17.2651 
 
 Surface and Volume Properties
  Accessible surface: 571.117  Positive charged surface: 368.453  Negative charged surface: 202.664  Volume: 297
  Hydrophobic surface: 459.759  Hydrophilic surface: 111.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.