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MAYBRIDGE-ZINC00130155

 MMsINC code: MMs02137105
Type: Neutral
Formula: C17H10N2O4S
SMILES:   s1c2c(N=C(OC2=O)C2Oc3c(OC2)cccc3)c2cccnc12
InChI:   InChI=1/C17H10N2O4S/c20-17-14-13(9-4-3-7-18-16(9)24-14)19-15(23-17)12-8-21-10-5-1-2-6-11(10)22-12/h1-7,12H,8H2/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.6835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.343 g/mol  logS: -5.95091  SlogP: 3.3367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0649776  Sterimol/B1: 3.57304  Sterimol/B2: 3.83271  Sterimol/B3: 3.91806
  Sterimol/B4: 6.27966  Sterimol/L: 17.3795 
 
 Surface and Volume Properties
  Accessible surface: 545.27  Positive charged surface: 293.985  Negative charged surface: 245.878  Volume: 283.625
  Hydrophobic surface: 430.122  Hydrophilic surface: 115.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: no related molecules available.