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NCID-ZINC01622597

 MMsINC code: MMs02270271
Type: Neutral
Formula: C18H11N3OS
SMILES:   s1c2c(nc1-n1nc(c3c1-c1c(cccc1)C3=O)C)cccc2
InChI:   InChI=1/C18H11N3OS/c1-10-15-16(11-6-2-3-7-12(11)17(15)22)21(20-10)18-19-13-8-4-5-9-14(13)23-18/h2-9H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.372 g/mol  logS: -5.96152  SlogP: 4.00182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438303  Sterimol/B1: 2.36727  Sterimol/B2: 2.37347  Sterimol/B3: 2.51628
  Sterimol/B4: 9.67884  Sterimol/L: 14.8054 
 
 Surface and Volume Properties
  Accessible surface: 524.865  Positive charged surface: 257.906  Negative charged surface: 266.959  Volume: 286.625
  Hydrophobic surface: 438.506  Hydrophilic surface: 86.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.