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CHEMDIV-ZINC01065902

 MMsINC code: MMs00862078
Type: Tautomer
Formula: C18H16N4S
SMILES:   s1cc(nc1Nc1ccccc1)-c1n2c(nc1C)C=C(C=C2)C
InChI:   InChI=1/C18H16N4S/c1-12-8-9-22-16(10-12)19-13(2)17(22)15-11-23-18(21-15)20-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.5286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.42 g/mol  logS: -4.71518  SlogP: 4.94622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301393  Sterimol/B1: 2.95418  Sterimol/B2: 3.11577  Sterimol/B3: 3.69552
  Sterimol/B4: 6.89413  Sterimol/L: 17.9883 
 
 Surface and Volume Properties
  Accessible surface: 563.121  Positive charged surface: 308.87  Negative charged surface: 254.251  Volume: 307.125
  Hydrophobic surface: 505.462  Hydrophilic surface: 57.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs00862077
CHEMDIV-ZINC01065902