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IFLAB-ZINC00940219

 MMsINC code: MMs01981059
Type: Neutral
Formula: C14H12Cl3N3OS
SMILES:   ClC(Cl)(Cl)C(Sc1ncnc(c1)C)NC(=O)c1ccccc1
InChI:   InChI=1/C14H12Cl3N3OS/c1-9-7-11(19-8-18-9)22-13(14(15,16)17)20-12(21)10-5-3-2-4-6-10/h2-8,13H,1H3,(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=76.8729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.695 g/mol  logS: -6.16275  SlogP: 4.42332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0743679  Sterimol/B1: 2.49568  Sterimol/B2: 2.59833  Sterimol/B3: 4.99794
  Sterimol/B4: 6.51257  Sterimol/L: 16.9258 
 
 Surface and Volume Properties
  Accessible surface: 558.604  Positive charged surface: 239.959  Negative charged surface: 318.644  Volume: 305.5
  Hydrophobic surface: 324.871  Hydrophilic surface: 233.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.