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CHEMBLOCK-ZINC04653835

 MMsINC code: MMs00568103
Type: Neutral
Formula: C17H14N4O4S
SMILES:   S=C(N\N=C\c1ccc(cc1)C(O)=O)N\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C17H14N4O4S/c22-15(23)13-5-1-11(2-6-13)9-18-20-17(26)21-19-10-12-3-7-14(8-4-12)16(24)25/h1-10H,(H,22,23)(H,24,25)(H2,20,21,26)/b18-9+,19-10+

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Potential Energy
Epot(MMFF94)=93.9265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.389 g/mol  logS: -4.41091  SlogP: 1.9151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00258895  Sterimol/B1: 2.32771  Sterimol/B2: 2.65054  Sterimol/B3: 5.10431
  Sterimol/B4: 6.75727  Sterimol/L: 21.1092 
 
 Surface and Volume Properties
  Accessible surface: 643.801  Positive charged surface: 340.207  Negative charged surface: 303.594  Volume: 324.75
  Hydrophobic surface: 300.185  Hydrophilic surface: 343.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs00568104
CHEMBLOCK-ZINC04653835