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PUBCHEM-ZINC02178361

 MMsINC code: MMs02881692
Type: Neutral
Formula: C19H21Cl3N2O3S
SMILES:   Clc1cccc(Cl)c1CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NC(CC)C
InChI:   InChI=1/C19H21Cl3N2O3S/c1-3-13(2)23-19(25)12-24(11-16-17(21)5-4-6-18(16)22)28(26,27)15-9-7-14(20)8-10-15/h4-10,13H,3,11-12H2,1-2H3,(H,23,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.813 g/mol  logS: -6.29797  SlogP: 5.0188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140193  Sterimol/B1: 2.82801  Sterimol/B2: 3.19688  Sterimol/B3: 5.39983
  Sterimol/B4: 8.63219  Sterimol/L: 14.3316 
 
 Surface and Volume Properties
  Accessible surface: 637.098  Positive charged surface: 300.689  Negative charged surface: 336.408  Volume: 393.625
  Hydrophobic surface: 530.505  Hydrophilic surface: 106.593
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.