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ENAMINE-ZINC03512915

 MMsINC code: MMs01484147
Type: Neutral
Formula: C21H22ClNO6S
SMILES:   Clc1cc(C(OCC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)=O)c(OC)cc1
InChI:   InChI=1/C21H22ClNO6S/c1-28-20-10-7-16(22)13-18(20)21(25)29-14-19(24)15-5-8-17(9-6-15)30(26,27)23-11-3-2-4-12-23/h5-10,13H,2-4,11-12,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.927 g/mol  logS: -5.31824  SlogP: 3.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0307168  Sterimol/B1: 2.49484  Sterimol/B2: 3.9997  Sterimol/B3: 4.18393
  Sterimol/B4: 8.56323  Sterimol/L: 20.9003 
 
 Surface and Volume Properties
  Accessible surface: 715.927  Positive charged surface: 423.312  Negative charged surface: 292.616  Volume: 393.75
  Hydrophobic surface: 589.882  Hydrophilic surface: 126.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.