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CHEMBRIDGE-ZINC04477859

MMsINC code: MMs00770049

Type: Neutral
Formula: C16H16N4O2S
SMILES:   S=C1NC(=O)/C(=C/NCCc2c3c([nH]c2)cccc3)/C(=O)N1C
InChI:   InChI=1/C16H16N4O2S/c1-20-15(22)12(14(21)19-16(20)23)9-17-7-6-10-8-18-13-5-3-2-4-11(10)13/h2-5,8-9,17-18H,6-7H2,1H3,(H,19,21,23)/b12-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=39.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.396 g/mol  logS: -3.84345  SlogP: 1.05697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0507812  Sterimol/B1: 2.50001  Sterimol/B2: 3.13902  Sterimol/B3: 4.34139
  Sterimol/B4: 5.62459  Sterimol/L: 18.2045 
 
 Surface and Volume Properties
  Accessible surface: 570.479  Positive charged surface: 337.976  Negative charged surface: 228.342  Volume: 298
  Hydrophobic surface: 343.912  Hydrophilic surface: 226.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00770050
CHEMBRIDGE-ZINC04477859