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IFLAB-ZINC04136548

 MMsINC code: MMs02020207
Type: Neutral
Formula: C12H12Cl2N2O3S
SMILES:   Clc1cc(S(=O)(=O)n2ccnc2CC)c(Cl)cc1OC
InChI:   InChI=1/C12H12Cl2N2O3S/c1-3-12-15-4-5-16(12)20(17,18)11-7-8(13)10(19-2)6-9(11)14/h4-7H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.9345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.211 g/mol  logS: -3.64308  SlogP: 2.99787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134939  Sterimol/B1: 3.09611  Sterimol/B2: 3.11688  Sterimol/B3: 4.80068
  Sterimol/B4: 6.86194  Sterimol/L: 13.0279 
 
 Surface and Volume Properties
  Accessible surface: 491.595  Positive charged surface: 264.231  Negative charged surface: 227.364  Volume: 265
  Hydrophobic surface: 391.354  Hydrophilic surface: 100.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.