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CHEMDIV-ZINC00759541

 MMsINC code: MMs00858746
Type: Neutral
Formula: C18H16Cl2N2O2S
SMILES:   Clc1cc(Cl)ccc1C1Nc2c(cc(S(=O)(=O)N)cc2)C2C1CC=C2
InChI:   InChI=1/C18H16Cl2N2O2S/c19-10-4-6-14(16(20)8-10)18-13-3-1-2-12(13)15-9-11(25(21,23)24)5-7-17(15)22-18/h1-2,4-9,12-13,18,22H,3H2,(H2,21,23,24)/t12-,13+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.31 g/mol  logS: -5.31577  SlogP: 4.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142501  Sterimol/B1: 3.00095  Sterimol/B2: 3.4882  Sterimol/B3: 5.15698
  Sterimol/B4: 7.29013  Sterimol/L: 15.4533 
 
 Surface and Volume Properties
  Accessible surface: 571.136  Positive charged surface: 259.093  Negative charged surface: 312.043  Volume: 329.375
  Hydrophobic surface: 391.791  Hydrophilic surface: 179.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs00858747
CHEMDIV-ZINC00759541