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PUBCHEM-ZINC00998772

 MMsINC code: MMs02752973
Type: Neutral
Formula: C17H13ClF2N2OS
SMILES:   Clc1cc(F)c(F)cc1C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H13ClF2N2OS/c1-8-2-3-9-11(7-21)17(24-15(9)4-8)22-16(23)10-5-13(19)14(20)6-12(10)18/h5-6,8H,2-4H2,1H3,(H,22,23)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=75.5311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.819 g/mol  logS: -6.59909  SlogP: 4.92842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131595  Sterimol/B1: 2.80475  Sterimol/B2: 3.09381  Sterimol/B3: 4.06311
  Sterimol/B4: 6.79806  Sterimol/L: 17.6894 
 
 Surface and Volume Properties
  Accessible surface: 568.835  Positive charged surface: 280.722  Negative charged surface: 288.113  Volume: 305.75
  Hydrophobic surface: 456.748  Hydrophilic surface: 112.087
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.