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ENAMINE-ZINC00723965

 MMsINC code: MMs01235498
Type: Neutral
Formula: C18H14N2O4S3
SMILES:   s1cccc1-c1csc(NC2=NS(=O)(=O)c3c2cccc3)c1C(OCC)=O
InChI:   InChI=1/C18H14N2O4S3/c1-2-24-18(21)15-12(13-7-5-9-25-13)10-26-17(15)19-16-11-6-3-4-8-14(11)27(22,23)20-16/h3-10H,2H2,1H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.518 g/mol  logS: -6.57397  SlogP: 4.2143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0425228  Sterimol/B1: 2.47776  Sterimol/B2: 2.50945  Sterimol/B3: 5.02479
  Sterimol/B4: 9.10413  Sterimol/L: 17.1414 
 
 Surface and Volume Properties
  Accessible surface: 633.738  Positive charged surface: 285.048  Negative charged surface: 348.69  Volume: 345.625
  Hydrophobic surface: 485.785  Hydrophilic surface: 147.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.