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ENAMINE-ZINC03512439

 MMsINC code: MMs01483870
Type: Neutral
Formula: C20H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)c2ccc(cc2O)C)cc1
InChI:   InChI=1/C20H21ClN2O6S/c1-14-2-7-17(18(24)12-14)20(26)29-13-19(25)22-8-10-23(11-9-22)30(27,28)16-5-3-15(21)4-6-16/h2-7,12,24H,8-11,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.7879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.915 g/mol  logS: -4.53619  SlogP: 2.04392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0601935  Sterimol/B1: 3.77903  Sterimol/B2: 4.44722  Sterimol/B3: 4.88175
  Sterimol/B4: 5.57898  Sterimol/L: 21.4587 
 
 Surface and Volume Properties
  Accessible surface: 707.221  Positive charged surface: 389.372  Negative charged surface: 317.85  Volume: 388.375
  Hydrophobic surface: 544.057  Hydrophilic surface: 163.164
 
 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.