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PUBCHEM-ZINC01376065

MMsINC code: MMs02800268

Type: Neutral
Formula: C18H16N4O2S
SMILES:   s1c(C(=O)Nc2cccnc2)c(nc1NC(=O)c1ccc(cc1)C)C
InChI:   InChI=1/C18H16N4O2S/c1-11-5-7-13(8-6-11)16(23)22-18-20-12(2)15(25-18)17(24)21-14-4-3-9-19-10-14/h3-10H,1-2H3,(H,21,24)(H,20,22,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=90.0549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.418 g/mol  logS: -4.47832  SlogP: 3.65954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00696301  Sterimol/B1: 2.61539  Sterimol/B2: 2.722  Sterimol/B3: 3.77628
  Sterimol/B4: 6.39261  Sterimol/L: 20.3501 
 
 Surface and Volume Properties
  Accessible surface: 612.59  Positive charged surface: 373.275  Negative charged surface: 239.315  Volume: 322.25
  Hydrophobic surface: 497.668  Hydrophilic surface: 114.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.