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ENAMINE-ZINC03343272

 MMsINC code: MMs01384471
Type: Neutral
Formula: C21H23ClN2O6S
SMILES:   Clc1cc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2)ccc1OC
InChI:   InChI=1/C21H23ClN2O6S/c1-29-19-9-8-16(13-18(19)22)23-20(25)14-30-21(26)15-6-5-7-17(12-15)31(27,28)24-10-3-2-4-11-24/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.942 g/mol  logS: -5.21542  SlogP: 3.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257815  Sterimol/B1: 3.15298  Sterimol/B2: 3.46805  Sterimol/B3: 4.86094
  Sterimol/B4: 6.28598  Sterimol/L: 22.8451 
 
 Surface and Volume Properties
  Accessible surface: 744.869  Positive charged surface: 452.228  Negative charged surface: 292.641  Volume: 403.25
  Hydrophobic surface: 598.922  Hydrophilic surface: 145.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.