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PUBCHEM-ZINC05933356

 MMsINC code: MMs03451253
Type: Neutral
Formula: C17H14Cl2N2O3S
SMILES:   Clc1cc(Cl)ccc1C(O)c1ccn(S(=O)(=O)c2ccc(N)cc2)c1
InChI:   InChI=1/C17H14Cl2N2O3S/c18-12-1-6-15(16(19)9-12)17(22)11-7-8-21(10-11)25(23,24)14-4-2-13(20)3-5-14/h1-10,17,22H,20H2/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.282 g/mol  logS: -4.49744  SlogP: 3.7913  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155015  Sterimol/B1: 3.63805  Sterimol/B2: 4.68535  Sterimol/B3: 5.3892
  Sterimol/B4: 6.40726  Sterimol/L: 13.1967 
 
 Surface and Volume Properties
  Accessible surface: 581.482  Positive charged surface: 241.353  Negative charged surface: 340.129  Volume: 327.75
  Hydrophobic surface: 398.571  Hydrophilic surface: 182.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.