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CHEMBRIDGE-ZINC00445545

 MMsINC code: MMs00617370
Type: Neutral
Formula: C18H18N4S
SMILES:   S=C(Nc1ccc(cc1)C)Nc1cc2nc(C)c(nc2cc1)C
InChI:   InChI=1/C18H18N4S/c1-11-4-6-14(7-5-11)21-18(23)22-15-8-9-16-17(10-15)20-13(3)12(2)19-16/h4-10H,1-3H3,(H2,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -4.86859  SlogP: 4.36396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215316  Sterimol/B1: 2.66611  Sterimol/B2: 2.75219  Sterimol/B3: 3.25989
  Sterimol/B4: 7.29441  Sterimol/L: 17.8082 
 
 Surface and Volume Properties
  Accessible surface: 584.908  Positive charged surface: 351.624  Negative charged surface: 233.284  Volume: 311.5
  Hydrophobic surface: 465.222  Hydrophilic surface: 119.686
 
 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.