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CHEMDIV-ZINC01784856

 MMsINC code: MMs00868241
Type: Neutral
Formula: C15H20N4O2S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)NCCCC)C2=O
InChI:   InChI=1/C15H20N4O2S/c1-2-3-8-16-12(20)9-19-15(21)13-10-6-4-5-7-11(10)22-14(13)17-18-19/h2-9H2,1H3,(H,16,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.417 g/mol  logS: -4.02531  SlogP: 2.99764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408669  Sterimol/B1: 3.09961  Sterimol/B2: 3.35874  Sterimol/B3: 3.66823
  Sterimol/B4: 6.10602  Sterimol/L: 18.2917 
 
 Surface and Volume Properties
  Accessible surface: 574.726  Positive charged surface: 386.188  Negative charged surface: 188.538  Volume: 298.5
  Hydrophobic surface: 476.142  Hydrophilic surface: 98.584
 
 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.