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IBS-ZINC00976804

 MMsINC code: MMs01759537
Type: Neutral
Formula: C18H18N4O2S
SMILES:   s1c2CCCCc2c2c1ncnc2NNC(=O)c1ccc(OC)cc1
InChI:   InChI=1/C18H18N4O2S/c1-24-12-8-6-11(7-9-12)17(23)22-21-16-15-13-4-2-3-5-14(13)25-18(15)20-10-19-16/h6-10H,2-5H2,1H3,(H,22,23)(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.434 g/mol  logS: -5.6704  SlogP: 3.33554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0117998  Sterimol/B1: 2.792  Sterimol/B2: 3.05204  Sterimol/B3: 4.96506
  Sterimol/B4: 5.75504  Sterimol/L: 18.6606 
 
 Surface and Volume Properties
  Accessible surface: 601.529  Positive charged surface: 394.011  Negative charged surface: 201.55  Volume: 322.625
  Hydrophobic surface: 462.962  Hydrophilic surface: 138.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.