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IFLAB-ZINC04519603

 MMsINC code: MMs02058717
Type: Neutral
Formula: C17H14ClNO3S3
SMILES:   Clc1ccc(S(=O)(=O)C(CNC(=O)c2sccc2)c2sccc2)cc1
InChI:   InChI=1/C17H14ClNO3S3/c18-12-5-7-13(8-6-12)25(21,22)16(14-3-1-9-23-14)11-19-17(20)15-4-2-10-24-15/h1-10,16H,11H2,(H,19,20)/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.4707 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.954 g/mol  logS: -5.58157  SlogP: 4.5035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584993  Sterimol/B1: 2.68161  Sterimol/B2: 2.75531  Sterimol/B3: 4.97038
  Sterimol/B4: 8.02558  Sterimol/L: 17.4019 
 
 Surface and Volume Properties
  Accessible surface: 601.652  Positive charged surface: 241.047  Negative charged surface: 360.605  Volume: 339
  Hydrophobic surface: 520.777  Hydrophilic surface: 80.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.