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CHEMBRIDGE-ZINC02843210

MMsINC code: MMs00724987

Type: Neutral
Formula: C18H17Cl2NO3S
SMILES:   Clc1cccc(Cl)c1CSCC(=O)Nc1cccc(C(OC)=O)c1C
InChI:   InChI=1/C18H17Cl2NO3S/c1-11-12(18(23)24-2)5-3-8-16(11)21-17(22)10-25-9-13-14(19)6-4-7-15(13)20/h3-8H,9-10H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.31 g/mol  logS: -6.35753  SlogP: 5.22672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393183  Sterimol/B1: 2.17215  Sterimol/B2: 3.94133  Sterimol/B3: 4.75117
  Sterimol/B4: 6.80795  Sterimol/L: 20.7657 
 
 Surface and Volume Properties
  Accessible surface: 644.932  Positive charged surface: 351.743  Negative charged surface: 293.188  Volume: 348
  Hydrophobic surface: 551.451  Hydrophilic surface: 93.481
 
 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.