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ASINEX-ZINC00807686

 MMsINC code: MMs00173620
Type: Neutral
Formula: C18H18N4O3S
SMILES:   s1c2CCCCc2c2c1N=NN(CC(=O)Nc1ccccc1OC)C2=O
InChI:   InChI=1/C18H18N4O3S/c1-25-13-8-4-3-7-12(13)19-15(23)10-22-18(24)16-11-6-2-5-9-14(11)26-17(16)20-21-22/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6071 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: 0.0860823  Sterimol/B1: 2.23827  Sterimol/B2: 3.73939  Sterimol/B3: 4.97256
  Sterimol/B4: 6.97046  Sterimol/L: 17.2474 
 
 Surface and Volume Properties
  Accessible surface: 605.881  Positive charged surface: 389.26  Negative charged surface: 216.621  Volume: 328.125
  Hydrophobic surface: 535.817  Hydrophilic surface: 70.064
 
 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.