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PUBCHEM-ZINC06088429

 MMsINC code: MMs03534338
Type: Neutral
Formula: C24H23ClN4O3S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(=O)NC(Cc2ccccc2)c2[nH]c3c(n2)cccc3)C)c
c1
InChI:   InChI=1/C24H23ClN4O3S/c1-29(33(31,32)19-13-11-18(25)12-14-19)16-23(30)26-22(15-17-7-3-2-4-8-17)24-27-20-9-5-6-10-21(20)28-24/h2-14,22H,15-16H2,1H3,(H,26,30)(H,27,28)/t22-/m0/s1

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Potential Energy
Epot(MMFF94)=80.9337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.992 g/mol  logS: -6.05409  SlogP: 4.03247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063798  Sterimol/B1: 3.12083  Sterimol/B2: 3.72961  Sterimol/B3: 4.51891
  Sterimol/B4: 10.6134  Sterimol/L: 19.9258 
 
 Surface and Volume Properties
  Accessible surface: 752.266  Positive charged surface: 389.736  Negative charged surface: 362.53  Volume: 435.875
  Hydrophobic surface: 651.472  Hydrophilic surface: 100.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.