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IBS-ZINC04661974

 MMsINC code: MMs01887967
Type: Neutral
Formula: C17H14N2O3S
SMILES:   s1c2c(nc1N1Cc3c(c(OC)c(OC)cc3)C1=O)cccc2
InChI:   InChI=1/C17H14N2O3S/c1-21-12-8-7-10-9-19(16(20)14(10)15(12)22-2)17-18-11-5-3-4-6-13(11)23-17/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9661 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -4.75889  SlogP: 3.7403  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.011944  Sterimol/B1: 2.25614  Sterimol/B2: 2.94854  Sterimol/B3: 4.4864
  Sterimol/B4: 5.52473  Sterimol/L: 18.051 
 
 Surface and Volume Properties
  Accessible surface: 555.655  Positive charged surface: 370.683  Negative charged surface: 184.972  Volume: 293.625
  Hydrophobic surface: 480.463  Hydrophilic surface: 75.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.