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PUBCHEM-ZINC02706960

MMsINC code: MMs02911567

Type: Neutral
Formula: C12H15Cl3N4O3S2
SMILES:   ClC(Cl)(Cl)C(NC(=O)CC)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C12H15Cl3N4O3S2/c1-2-9(20)18-10(12(13,14)15)19-11(23)17-7-3-5-8(6-4-7)24(16,21)22/h3-6,10H,2H2,1H3,(H,18,20)(H2,16,21,22)(H2,17,19,23)/t10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.8846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.768 g/mol  logS: -5.54163  SlogP: 2.2628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478515  Sterimol/B1: 2.17358  Sterimol/B2: 3.16492  Sterimol/B3: 3.74066
  Sterimol/B4: 9.0544  Sterimol/L: 16.0021 
 
 Surface and Volume Properties
  Accessible surface: 626.306  Positive charged surface: 265.658  Negative charged surface: 360.647  Volume: 331.75
  Hydrophobic surface: 222.049  Hydrophilic surface: 404.257
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02911568
PUBCHEM-ZINC02706960