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ASINEX-ZINC00971154

 MMsINC code: MMs00226756
Type: Neutral
Formula: C12H16Cl3N3O3S
SMILES:   ClC(Cl)(Cl)C(Nc1ccc(S(=O)(=O)N)cc1)NC(=O)C(C)C
InChI:   InChI=1/C12H16Cl3N3O3S/c1-7(2)10(19)18-11(12(13,14)15)17-8-3-5-9(6-4-8)22(16,20)21/h3-7,11,17H,1-2H3,(H,18,19)(H2,16,20,21)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.703 g/mol  logS: -4.27991  SlogP: 2.6343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0853003  Sterimol/B1: 3.32257  Sterimol/B2: 4.13666  Sterimol/B3: 4.33671
  Sterimol/B4: 6.50118  Sterimol/L: 15.2375 
 
 Surface and Volume Properties
  Accessible surface: 575.573  Positive charged surface: 244.565  Negative charged surface: 331.008  Volume: 306.875
  Hydrophobic surface: 225.466  Hydrophilic surface: 350.107
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00226757
ASINEX-ZINC00971154