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ASINEX-ZINC00863237

 MMsINC code: MMs00198334
Type: Neutral
Formula: C24H23ClN4O5S
SMILES:   Clc1ccc(cc1)C(=O)CSc1nc2N(C)C(=O)NC(=O)c2n1CC(O)COc1ccccc1C
InChI:   InChI=1/C24H23ClN4O5S/c1-14-5-3-4-6-19(14)34-12-17(30)11-29-20-21(28(2)23(33)27-22(20)32)26-24(29)35-13-18(31)15-7-9-16(25)10-8-15/h3-10,17,30H,11-13H2,1-2H3,(H,27,32,33)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 514.99 g/mol  logS: -7.05365  SlogP: 3.82582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058832  Sterimol/B1: 2.09664  Sterimol/B2: 5.23246  Sterimol/B3: 6.57759
  Sterimol/B4: 9.48324  Sterimol/L: 21.9151 
 
 Surface and Volume Properties
  Accessible surface: 796.153  Positive charged surface: 453.979  Negative charged surface: 342.174  Volume: 449.625
  Hydrophobic surface: 585.912  Hydrophilic surface: 210.241
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.