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CHEMBLOCK-ZINC04413700

 MMsINC code: MMs00550906
Type: Neutral
Formula: C12H11N3O5S
SMILES:   S1\C(\NC(=O)C1CC(O)=O)=N\N=C\c1cc(O)c(O)cc1
InChI:   InChI=1/C12H11N3O5S/c16-7-2-1-6(3-8(7)17)5-13-15-12-14-11(20)9(21-12)4-10(18)19/h1-3,5,9,16-17H,4H2,(H,18,19)(H,14,15,20)/b13-5+/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=31.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.302 g/mol  logS: -2.60287  SlogP: 0.494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162894  Sterimol/B1: 2.82277  Sterimol/B2: 3.21097  Sterimol/B3: 3.46332
  Sterimol/B4: 4.67855  Sterimol/L: 17.6561 
 
 Surface and Volume Properties
  Accessible surface: 523.045  Positive charged surface: 295.806  Negative charged surface: 227.239  Volume: 253.25
  Hydrophobic surface: 186.86  Hydrophilic surface: 336.185
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00550907
CHEMBLOCK-ZINC04413700