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ENAMINE-ZINC03536437

 MMsINC code: MMs01496351
Type: Neutral
Formula: C20H21ClN2O6S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)c2cccc(C)c2O)cc1
InChI:   InChI=1/C20H21ClN2O6S/c1-14-3-2-4-17(19(14)25)20(26)29-13-18(24)22-9-11-23(12-10-22)30(27,28)16-7-5-15(21)6-8-16/h2-8,25H,9-13H2,1H3

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Potential Energy
Epot(MMFF94)=99.0864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.915 g/mol  logS: -4.22274  SlogP: 2.04392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0570371  Sterimol/B1: 3.37176  Sterimol/B2: 4.47903  Sterimol/B3: 4.73875
  Sterimol/B4: 6.22177  Sterimol/L: 21.0109 
 
 Surface and Volume Properties
  Accessible surface: 696.758  Positive charged surface: 384.505  Negative charged surface: 312.253  Volume: 389.875
  Hydrophobic surface: 543.467  Hydrophilic surface: 153.291
 
 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.