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IFLAB-ZINC04176318

 MMsINC code: MMs02026203
Type: Neutral
Formula: C18H13N3OS2
SMILES:   s1c2c(nc1-c1nc(sc1)NC(=O)Cc1ccccc1)cccc2
InChI:   InChI=1/C18H13N3OS2/c22-16(10-12-6-2-1-3-7-12)21-18-20-14(11-23-18)17-19-13-8-4-5-9-15(13)24-17/h1-9,11H,10H2,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.7379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.454 g/mol  logS: -6.22728  SlogP: 4.60097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233349  Sterimol/B1: 3.61714  Sterimol/B2: 3.61887  Sterimol/B3: 3.90915
  Sterimol/B4: 4.66046  Sterimol/L: 20.4684 
 
 Surface and Volume Properties
  Accessible surface: 606.584  Positive charged surface: 311.637  Negative charged surface: 294.947  Volume: 314
  Hydrophobic surface: 500.29  Hydrophilic surface: 106.294
 
 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.