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IBS-ZINC02272906

 MMsINC code: MMs01820820
Type: Neutral
Formula: C19H14Cl2N2O3S
SMILES:   Clc1ccc(cc1)C=1NN(S(=O)(=O)c2ccc(Cl)cc2)C(C=1)c1occc1
InChI:   InChI=1/C19H14Cl2N2O3S/c20-14-5-3-13(4-6-14)17-12-18(19-2-1-11-26-19)23(22-17)27(24,25)16-9-7-15(21)8-10-16/h1-12,18,22H/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.304 g/mol  logS: -6.29032  SlogP: 4.9732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136363  Sterimol/B1: 2.29794  Sterimol/B2: 3.66314  Sterimol/B3: 5.61186
  Sterimol/B4: 8.62979  Sterimol/L: 16.5192 
 
 Surface and Volume Properties
  Accessible surface: 608.36  Positive charged surface: 232.487  Negative charged surface: 375.872  Volume: 347.125
  Hydrophobic surface: 523.759  Hydrophilic surface: 84.601
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.