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CHEMDIV-ZINC03045837

 MMsINC code: MMs00907694
Type: Neutral
Formula: C22H23ClN2O4S
SMILES:   Clc1ccccc1CNC(=O)c1oc2c(cc(S(=O)(=O)N3CCCCC3)cc2)c1C
InChI:   InChI=1/C22H23ClN2O4S/c1-15-18-13-17(30(27,28)25-11-5-2-6-12-25)9-10-20(18)29-21(15)22(26)24-14-16-7-3-4-8-19(16)23/h3-4,7-10,13H,2,5-6,11-12,14H2,1H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=43.4859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.955 g/mol  logS: -6.45963  SlogP: 4.76562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535185  Sterimol/B1: 1.98723  Sterimol/B2: 4.01943  Sterimol/B3: 4.40847
  Sterimol/B4: 7.4101  Sterimol/L: 20.2869 
 
 Surface and Volume Properties
  Accessible surface: 703.893  Positive charged surface: 406.907  Negative charged surface: 291.058  Volume: 398.25
  Hydrophobic surface: 603.068  Hydrophilic surface: 100.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.