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ENAMINE-ZINC03409316

 MMsINC code: MMs01424667
Type: Neutral
Formula: C18H16Cl3NO4S
SMILES:   Clc1c(S(=O)(=O)N2CCC(CC2)C(Oc2cc(Cl)ccc2)=O)cccc1Cl
InChI:   InChI=1/C18H16Cl3NO4S/c19-13-3-1-4-14(11-13)26-18(23)12-7-9-22(10-8-12)27(24,25)16-6-2-5-15(20)17(16)21/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.754 g/mol  logS: -5.95067  SlogP: 4.6531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527669  Sterimol/B1: 2.97981  Sterimol/B2: 3.63332  Sterimol/B3: 4.32613
  Sterimol/B4: 6.06997  Sterimol/L: 19.2531 
 
 Surface and Volume Properties
  Accessible surface: 637.074  Positive charged surface: 278.052  Negative charged surface: 359.023  Volume: 358.5
  Hydrophobic surface: 558.196  Hydrophilic surface: 78.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.