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ASINEX-ZINC02293260

 MMsINC code: MMs00267931
Type: Neutral
Formula: C15H10N2O6S2
SMILES:   S1\C(=C\2/c3c(NC/2=O)cccc3)\C(=O)N(C(CC(O)=O)C(O)=O)C1=S
InChI:   InChI=1/C15H10N2O6S2/c18-9(19)5-8(14(22)23)17-13(21)11(25-15(17)24)10-6-3-1-2-4-7(6)16-12(10)20/h1-4,8H,5H2,(H,16,20)(H,18,19)(H,22,23)/b11-10-/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.385 g/mol  logS: -4.47207  SlogP: 1.138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141951  Sterimol/B1: 2.54489  Sterimol/B2: 4.20014  Sterimol/B3: 5.46636
  Sterimol/B4: 7.52995  Sterimol/L: 13.8889 
 
 Surface and Volume Properties
  Accessible surface: 531.091  Positive charged surface: 252.262  Negative charged surface: 278.829  Volume: 294
  Hydrophobic surface: 195.026  Hydrophilic surface: 336.065
 
 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


MMs00267932
ASINEX-ZINC02293260