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CHEMSTAR-ZINC04064871

 MMsINC code: MMs01093032
Type: Neutral
Formula: C18H19Cl3N2O5S
SMILES:   ClC(Cl)(Cl)COC(=O)C1N2C(S(=O)C1(C)C)C(NC(=O)Cc1ccccc1)C2=O
InChI:   InChI=1/C18H19Cl3N2O5S/c1-17(2)13(16(26)28-9-18(19,20)21)23-14(25)12(15(23)29(17)27)22-11(24)8-10-6-4-3-5-7-10/h3-7,12-13,15H,8-9H2,1-2H3,(H,22,24)/t12-,13+,15-,29+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=154.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.784 g/mol  logS: -5.56847  SlogP: 2.12497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730198  Sterimol/B1: 2.10194  Sterimol/B2: 4.39895  Sterimol/B3: 6.02748
  Sterimol/B4: 6.95941  Sterimol/L: 19.8857 
 
 Surface and Volume Properties
  Accessible surface: 696.254  Positive charged surface: 269.114  Negative charged surface: 394.075  Volume: 391.75
  Hydrophobic surface: 360.484  Hydrophilic surface: 335.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.