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ASINEX-ZINC00649431

 MMsINC code: MMs00145361
Type: Neutral
Formula: C22H24ClN5O2S
SMILES:   Clc1ccc(NCc2nnc(SC(C(=O)Nc3ccc(cc3)C(=O)C)C)n2CC)cc1
InChI:   InChI=1/C22H24ClN5O2S/c1-4-28-20(13-24-18-11-7-17(23)8-12-18)26-27-22(28)31-15(3)21(30)25-19-9-5-16(6-10-19)14(2)29/h5-12,15,24H,4,13H2,1-3H3,(H,25,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.986 g/mol  logS: -6.59412  SlogP: 5.4182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516085  Sterimol/B1: 2.08845  Sterimol/B2: 3.6357  Sterimol/B3: 5.45384
  Sterimol/B4: 7.47304  Sterimol/L: 24.8782 
 
 Surface and Volume Properties
  Accessible surface: 760.409  Positive charged surface: 401.701  Negative charged surface: 358.709  Volume: 421.75
  Hydrophobic surface: 566.47  Hydrophilic surface: 193.939
 
 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: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.