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PUBCHEM-ZINC03675969

 MMsINC code: MMs03038452
Type: Neutral
Formula: C17H14Cl2N2O3S
SMILES:   Clc1ccc(Cl)cc1-c1[nH]c2c(cc(S(=O)(=O)N(C)C)cc2)c1C=O
InChI:   InChI=1/C17H14Cl2N2O3S/c1-21(2)25(23,24)11-4-6-16-12(8-11)14(9-22)17(20-16)13-7-10(18)3-5-15(13)19/h3-9,20H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.282 g/mol  logS: -5.45821  SlogP: 4.2045  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0612447  Sterimol/B1: 2.05068  Sterimol/B2: 3.64383  Sterimol/B3: 4.24365
  Sterimol/B4: 6.66226  Sterimol/L: 17.1092 
 
 Surface and Volume Properties
  Accessible surface: 595.154  Positive charged surface: 301.45  Negative charged surface: 288.213  Volume: 328
  Hydrophobic surface: 477.201  Hydrophilic surface: 117.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.