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MAYBRIDGE-ZINC00153357

 MMsINC code: MMs02142379
Type: Neutral
Formula: C14H11NO4S2
SMILES:   s1cccc1S(=O)(=O)Nc1cc2OC(=O)C=C(c2cc1)C
InChI:   InChI=1/C14H11NO4S2/c1-9-7-13(16)19-12-8-10(4-5-11(9)12)15-21(17,18)14-3-2-6-20-14/h2-8,15H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.377 g/mol  logS: -4.72825  SlogP: 2.8712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185207  Sterimol/B1: 2.57417  Sterimol/B2: 3.87674  Sterimol/B3: 4.87582
  Sterimol/B4: 5.47974  Sterimol/L: 12.9933 
 
 Surface and Volume Properties
  Accessible surface: 493.196  Positive charged surface: 226.546  Negative charged surface: 266.649  Volume: 264.375
  Hydrophobic surface: 346.162  Hydrophilic surface: 147.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.