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KEYORGANICS-ZINC01385624

 MMsINC code: MMs02096077
Type: Neutral
Formula: C13H13ClF3N3S
SMILES:   Clc1cc(cnc1Nc1scc(n1)C(C)(C)C)C(F)(F)F
InChI:   InChI=1/C13H13ClF3N3S/c1-12(2,3)9-6-21-11(19-9)20-10-8(14)4-7(5-18-10)13(15,16)17/h4-6H,1-3H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.781 g/mol  logS: -4.23923  SlogP: 5.5629  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402212  Sterimol/B1: 2.21194  Sterimol/B2: 3.62284  Sterimol/B3: 4.89163
  Sterimol/B4: 5.65373  Sterimol/L: 15.5352 
 
 Surface and Volume Properties
  Accessible surface: 522.072  Positive charged surface: 237.809  Negative charged surface: 284.263  Volume: 271.75
  Hydrophobic surface: 322.28  Hydrophilic surface: 199.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.