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PUBCHEM-ZINC07009384

 MMsINC code: MMs03909722
Type: Neutral
Formula: C18H20N4S
SMILES:   S=C1NN=C(N1NCc1ccc(cc1)C(C)C)c1ccccc1
InChI:   InChI=1/C18H20N4S/c1-13(2)15-10-8-14(9-11-15)12-19-22-17(20-21-18(22)23)16-6-4-3-5-7-16/h3-11,13,19H,12H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.452 g/mol  logS: -6.03202  SlogP: 3.6329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434943  Sterimol/B1: 2.52132  Sterimol/B2: 4.53014  Sterimol/B3: 5.64213
  Sterimol/B4: 6.85716  Sterimol/L: 15.7427 
 
 Surface and Volume Properties
  Accessible surface: 573.943  Positive charged surface: 311.057  Negative charged surface: 262.887  Volume: 320.75
  Hydrophobic surface: 381.42  Hydrophilic surface: 192.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.