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CHEMBLOCK-ZINC00617720

 MMsINC code: MMs00505759
Type: Neutral
Formula: C13H11N3O3S
SMILES:   s1cnnc1NC(=O)C1CC(OC1c1ccccc1)=O
InChI:   InChI=1/C13H11N3O3S/c17-10-6-9(12(18)15-13-16-14-7-20-13)11(19-10)8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H,15,16,18)/t9-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.5989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.315 g/mol  logS: -3.48849  SlogP: 1.8765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0644472  Sterimol/B1: 3.01342  Sterimol/B2: 3.29307  Sterimol/B3: 3.89937
  Sterimol/B4: 7.02502  Sterimol/L: 15.2005 
 
 Surface and Volume Properties
  Accessible surface: 488.087  Positive charged surface: 242.69  Negative charged surface: 245.397  Volume: 246.5
  Hydrophobic surface: 303.31  Hydrophilic surface: 184.777
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.