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CHEMBLOCK-ZINC04626465

 MMsINC code: MMs00566548
Type: Neutral
Formula: C18H13N5O2S
SMILES:   S=C1NN=C(N1c1ccc(cc1)C(O)=O)c1[nH]nc(c1)-c1ccccc1
InChI:   InChI=1/C18H13N5O2S/c24-17(25)12-6-8-13(9-7-12)23-16(21-22-18(23)26)15-10-14(19-20-15)11-4-2-1-3-5-11/h1-10H,(H,19,20)(H,22,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=106.682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.401 g/mol  logS: -5.83987  SlogP: 2.8312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467127  Sterimol/B1: 3.54916  Sterimol/B2: 3.74624  Sterimol/B3: 4.37281
  Sterimol/B4: 7.62318  Sterimol/L: 15.9147 
 
 Surface and Volume Properties
  Accessible surface: 590.937  Positive charged surface: 289.542  Negative charged surface: 301.395  Volume: 320.25
  Hydrophobic surface: 319.48  Hydrophilic surface: 271.457
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs00566549
CHEMBLOCK-ZINC04626465