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ENAMINE-ZINC03222978

 MMsINC code: MMs01314534
Type: Neutral
Formula: C22H16ClF3N4O3S2
SMILES:   Clc1cc(OC)c(NC(=O)CSC=2NC(=O)c3c(nc(cc3C(F)(F)F)-c3sccc3)N=2
)cc1C
InChI:   InChI=1/C22H16ClF3N4O3S2/c1-10-6-13(15(33-2)8-12(10)23)27-17(31)9-35-21-29-19-18(20(32)30-21)11(22(24,25)26)7-14(28-19)16-4-3-5-34-16/h3-8H,9H2,1-2H3,(H,27,31)(H,28,29,30,32)

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Potential Energy
Epot(MMFF94)=85.7111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 540.974 g/mol  logS: -8.30826  SlogP: 6.21362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178615  Sterimol/B1: 2.56797  Sterimol/B2: 3.60164  Sterimol/B3: 4.46554
  Sterimol/B4: 9.10847  Sterimol/L: 20.3458 
 
 Surface and Volume Properties
  Accessible surface: 764.525  Positive charged surface: 366.002  Negative charged surface: 398.523  Volume: 425.5
  Hydrophobic surface: 502.387  Hydrophilic surface: 262.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.