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ENAMINE-ZINC03325322

 MMsINC code: MMs01372763
Type: Neutral
Formula: C15H12Cl3NO4S
SMILES:   Clc1ccccc1C(NS(=O)(=O)c1cc(Cl)cc(Cl)c1)CC(O)=O
InChI:   InChI=1/C15H12Cl3NO4S/c16-9-5-10(17)7-11(6-9)24(22,23)19-14(8-15(20)21)12-3-1-2-4-13(12)18/h1-7,14,19H,8H2,(H,20,21)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.99802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.689 g/mol  logS: -5.07139  SlogP: 4.2366  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264545  Sterimol/B1: 2.44933  Sterimol/B2: 3.14256  Sterimol/B3: 6.85969
  Sterimol/B4: 7.2892  Sterimol/L: 13.9203 
 
 Surface and Volume Properties
  Accessible surface: 535.251  Positive charged surface: 200.204  Negative charged surface: 335.048  Volume: 316.375
  Hydrophobic surface: 382.234  Hydrophilic surface: 153.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01372764
ENAMINE-ZINC03325322