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CHEMBLOCK-ZINC04727640

 MMsINC code: MMs00574649
Type: Neutral
Formula: C17H19ClN2O4S
SMILES:   Clc1ccc(NS(=O)(=O)c2ccc(cc2)CCNC(OCC)=O)cc1
InChI:   InChI=1/C17H19ClN2O4S/c1-2-24-17(21)19-12-11-13-3-9-16(10-4-13)25(22,23)20-15-7-5-14(18)6-8-15/h3-10,20H,2,11-12H2,1H3,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.1163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.868 g/mol  logS: -4.39264  SlogP: 3.42937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454609  Sterimol/B1: 3.54808  Sterimol/B2: 3.77959  Sterimol/B3: 5.40599
  Sterimol/B4: 6.226  Sterimol/L: 19.3334 
 
 Surface and Volume Properties
  Accessible surface: 652.032  Positive charged surface: 367.556  Negative charged surface: 284.475  Volume: 336.75
  Hydrophobic surface: 477.415  Hydrophilic surface: 174.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.