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CHEMSTAR-ZINC04571892

 MMsINC code: MMs01119915
Type: Neutral
Formula: C19H19ClN2O4S
SMILES:   Clc1sc(cc1)C(=O)CC1(O)c2c(N(CN3CCOCC3)C1=O)cccc2
InChI:   InChI=1/C19H19ClN2O4S/c20-17-6-5-16(27-17)15(23)11-19(25)13-3-1-2-4-14(13)22(18(19)24)12-21-7-9-26-10-8-21/h1-6,25H,7-12H2/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.89 g/mol  logS: -4.1291  SlogP: 2.8099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0847466  Sterimol/B1: 2.4995  Sterimol/B2: 3.40429  Sterimol/B3: 4.40443
  Sterimol/B4: 9.10626  Sterimol/L: 18.1005 
 
 Surface and Volume Properties
  Accessible surface: 628.455  Positive charged surface: 353.613  Negative charged surface: 274.842  Volume: 353
  Hydrophobic surface: 541.967  Hydrophilic surface: 86.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.