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ENAMINE-ZINC02639223

 MMsINC code: MMs01267939
Type: Neutral
Formula: C24H22ClN3O5S
SMILES:   Clc1ccc(nc1)NC(=O)C(OC(=O)c1ccc(S(=O)(=O)N2CCc3c(C2)cccc3)cc
1)C
InChI:   InChI=1/C24H22ClN3O5S/c1-16(23(29)27-22-11-8-20(25)14-26-22)33-24(30)18-6-9-21(10-7-18)34(31,32)28-13-12-17-4-2-3-5-19(17)15-28/h2-11,14,16H,12-13,15H2,1H3,(H,26,27,29)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=93.0433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.975 g/mol  logS: -5.74299  SlogP: 3.93237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404319  Sterimol/B1: 2.40673  Sterimol/B2: 4.0113  Sterimol/B3: 4.85183
  Sterimol/B4: 9.26393  Sterimol/L: 22.8879 
 
 Surface and Volume Properties
  Accessible surface: 775.725  Positive charged surface: 414.66  Negative charged surface: 361.064  Volume: 437.875
  Hydrophobic surface: 614.962  Hydrophilic surface: 160.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.