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ENAMINE-ZINC03531531

 MMsINC code: MMs01493991
Type: Neutral
Formula: C19H19ClN2O7S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)c2ccc(O)cc2O)cc1
InChI:   InChI=1/C19H19ClN2O7S/c20-13-1-4-15(5-2-13)30(27,28)22-9-7-21(8-10-22)18(25)12-29-19(26)16-6-3-14(23)11-17(16)24/h1-6,11,23-24H,7-10,12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.6801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.887 g/mol  logS: -3.70032  SlogP: 1.4411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.061628  Sterimol/B1: 3.24828  Sterimol/B2: 4.03968  Sterimol/B3: 5.19417
  Sterimol/B4: 6.06146  Sterimol/L: 21.1964 
 
 Surface and Volume Properties
  Accessible surface: 687.558  Positive charged surface: 379.497  Negative charged surface: 308.061  Volume: 378.5
  Hydrophobic surface: 471.384  Hydrophilic surface: 216.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.