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ASINEX-ZINC00842696

 MMsINC code: MMs00188675
Type: Neutral
Formula: C20H20ClN3O5S
SMILES:   Clc1cc(N2C(=O)C(N(C(=O)C)CCc3ccc(S(=O)(=O)N)cc3)CC2=O)ccc1
InChI:   InChI=1/C20H20ClN3O5S/c1-13(25)23(10-9-14-5-7-17(8-6-14)30(22,28)29)18-12-19(26)24(20(18)27)16-4-2-3-15(21)11-16/h2-8,11,18H,9-10,12H2,1H3,(H2,22,28,29)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.1162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.915 g/mol  logS: -4.76326  SlogP: 1.71047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658506  Sterimol/B1: 2.26432  Sterimol/B2: 2.78094  Sterimol/B3: 5.32827
  Sterimol/B4: 8.42601  Sterimol/L: 19.4067 
 
 Surface and Volume Properties
  Accessible surface: 672.051  Positive charged surface: 313.256  Negative charged surface: 358.795  Volume: 379.625
  Hydrophobic surface: 451.533  Hydrophilic surface: 220.518
 
 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


MMs00188676
ASINEX-ZINC00842696