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MAYBRIDGE-ZINC00147996

 MMsINC code: MMs02141096
Type: Neutral
Formula: C15H10N2O4S
SMILES:   S(=O)(=O)(Nc1cc2c(COC2=O)cc1)c1ccccc1C#N
InChI:   InChI=1/C15H10N2O4S/c16-8-10-3-1-2-4-14(10)22(19,20)17-12-6-5-11-9-21-15(18)13(11)7-12/h1-7,17H,9H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.321 g/mol  logS: -3.90178  SlogP: 2.29588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.295445  Sterimol/B1: 2.43864  Sterimol/B2: 4.39204  Sterimol/B3: 4.69312
  Sterimol/B4: 6.76314  Sterimol/L: 11.8697 
 
 Surface and Volume Properties
  Accessible surface: 489.859  Positive charged surface: 244.544  Negative charged surface: 245.316  Volume: 263.75
  Hydrophobic surface: 276.14  Hydrophilic surface: 213.719
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.