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IBS-ZINC04657462

 MMsINC code: MMs01887925
Type: Neutral
Formula: C18H13N5OS
SMILES:   S1C=2N(N=C1c1cccnc1)C(=N)\C(=C/c1ccc(cc1)C)\C(=O)N=2
InChI:   InChI=1/C18H13N5OS/c1-11-4-6-12(7-5-11)9-14-15(19)23-18(21-16(14)24)25-17(22-23)13-3-2-8-20-10-13/h2-10,19H,1H3/b14-9+,19-15-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.402 g/mol  logS: -5.33807  SlogP: 3.05749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.021609  Sterimol/B1: 2.21699  Sterimol/B2: 2.57344  Sterimol/B3: 3.5122
  Sterimol/B4: 9.55724  Sterimol/L: 16.4907 
 
 Surface and Volume Properties
  Accessible surface: 585.58  Positive charged surface: 333.375  Negative charged surface: 252.204  Volume: 314.5
  Hydrophobic surface: 398.02  Hydrophilic surface: 187.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.