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PUBCHEM-ZINC00632259

 MMsINC code: MMs02716315
Type: Neutral
Formula: C24H26Cl2FN5O2S
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(C(C)C)c1nnc(SCC(=O)Nc2cc(F)ccc2C)n1CC
InChI:   InChI=1/C24H26Cl2FN5O2S/c1-5-32-22(21(13(2)3)29-23(34)17-9-7-15(25)10-18(17)26)30-31-24(32)35-12-20(33)28-19-11-16(27)8-6-14(19)4/h6-11,13,21H,5,12H2,1-4H3,(H,28,33)(H,29,34)/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=91.9889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 538.475 g/mol  logS: -8.2248  SlogP: 6.27212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633055  Sterimol/B1: 2.17736  Sterimol/B2: 3.27647  Sterimol/B3: 7.93655
  Sterimol/B4: 9.1743  Sterimol/L: 22.4629 
 
 Surface and Volume Properties
  Accessible surface: 824.359  Positive charged surface: 404.293  Negative charged surface: 420.066  Volume: 473.375
  Hydrophobic surface: 658.189  Hydrophilic surface: 166.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.