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PUBCHEM-ZINC05961670

 MMsINC code: MMs03462365
Type: Neutral
Formula: C18H18N4S
SMILES:   S=C1NN=C(N1\N=C\c1ccc(cc1)CC)c1ccccc1C
InChI:   InChI=1/C18H18N4S/c1-3-14-8-10-15(11-9-14)12-19-22-17(20-21-18(22)23)16-7-5-4-6-13(16)2/h4-12H,3H2,1-2H3,(H,21,23)/b19-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.436 g/mol  logS: -6.53267  SlogP: 3.44319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178067  Sterimol/B1: 2.1057  Sterimol/B2: 3.58346  Sterimol/B3: 4.71153
  Sterimol/B4: 7.51203  Sterimol/L: 16.6869 
 
 Surface and Volume Properties
  Accessible surface: 579.975  Positive charged surface: 315.387  Negative charged surface: 264.588  Volume: 316
  Hydrophobic surface: 416.662  Hydrophilic surface: 163.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.