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CHEMBRIDGE-ZINC04750069

 MMsINC code: MMs00783551
Type: Neutral
Formula: C14H13NO3S2
SMILES:   s1ccc(NC(=O)CSc2ccccc2)c1C(OC)=O
InChI:   InChI=1/C14H13NO3S2/c1-18-14(17)13-11(7-8-19-13)15-12(16)9-20-10-5-3-2-4-6-10/h2-8H,9H2,1H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.394 g/mol  logS: -4.59111  SlogP: 3.2655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00578289  Sterimol/B1: 1.969  Sterimol/B2: 2.33311  Sterimol/B3: 2.5401
  Sterimol/B4: 8.31004  Sterimol/L: 16.7655 
 
 Surface and Volume Properties
  Accessible surface: 536.346  Positive charged surface: 290.051  Negative charged surface: 246.295  Volume: 271.625
  Hydrophobic surface: 433.251  Hydrophilic surface: 103.095
 
 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.