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CHEMBLOCK-ZINC01428346

 MMsINC code: MMs00522294
Type: Neutral
Formula: C14H13NO3S
SMILES:   s1cccc1C(OCc1ccccc1C(=O)NC)=O
InChI:   InChI=1/C14H13NO3S/c1-15-13(16)11-6-3-2-5-10(11)9-18-14(17)12-7-4-8-19-12/h2-8H,9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.328 g/mol  logS: -3.48731  SlogP: 2.7311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00687529  Sterimol/B1: 2.01488  Sterimol/B2: 2.37255  Sterimol/B3: 2.3782
  Sterimol/B4: 7.98326  Sterimol/L: 15.7757 
 
 Surface and Volume Properties
  Accessible surface: 507.814  Positive charged surface: 281.297  Negative charged surface: 226.517  Volume: 253.75
  Hydrophobic surface: 426.735  Hydrophilic surface: 81.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.