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CHEMBRIDGE-ZINC01188010

 MMsINC code: MMs00683965
Type: Neutral
Formula: C19H17NO3S3
SMILES:   s1cccc1-c1csc(NC(=O)CSc2ccccc2)c1C(OCC)=O
InChI:   InChI=1/C19H17NO3S3/c1-2-23-19(22)17-14(15-9-6-10-24-15)11-26-18(17)20-16(21)12-25-13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.547 g/mol  logS: -7.12559  SlogP: 5.3841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250525  Sterimol/B1: 2.09801  Sterimol/B2: 2.51475  Sterimol/B3: 4.92013
  Sterimol/B4: 9.08854  Sterimol/L: 19.7204 
 
 Surface and Volume Properties
  Accessible surface: 669.466  Positive charged surface: 332.092  Negative charged surface: 337.373  Volume: 358
  Hydrophobic surface: 551.446  Hydrophilic surface: 118.02
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.