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IBS-ZINC02278196

 MMsINC code: MMs01822302
Type: Neutral
Formula: C11H13Cl3N4O3S2
SMILES:   ClC(Cl)(Cl)C(NC(=O)C)NC(=S)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C11H13Cl3N4O3S2/c1-6(19)16-9(11(12,13)14)18-10(22)17-7-2-4-8(5-3-7)23(15,20)21/h2-5,9H,1H3,(H,16,19)(H2,15,20,21)(H2,17,18,22)/t9-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.741 g/mol  logS: -5.33986  SlogP: 1.8727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499465  Sterimol/B1: 2.43887  Sterimol/B2: 2.53456  Sterimol/B3: 4.2281
  Sterimol/B4: 7.94588  Sterimol/L: 16.2707 
 
 Surface and Volume Properties
  Accessible surface: 593.597  Positive charged surface: 229.66  Negative charged surface: 363.936  Volume: 313.375
  Hydrophobic surface: 206.727  Hydrophilic surface: 386.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01822303
IBS-ZINC02278196