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ENAMINE-ZINC02619894

 MMsINC code: MMs01254657
Type: Neutral
Formula: C16H12ClF2N3S
SMILES:   Clc1cc(F)ccc1CSc1nnc(n1C)-c1ccc(F)cc1
InChI:   InChI=1/C16H12ClF2N3S/c1-22-15(10-2-5-12(18)6-3-10)20-21-16(22)23-9-11-4-7-13(19)8-14(11)17/h2-8H,9H2,1H3

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Potential Energy
Epot(MMFF94)=55.6232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.808 g/mol  logS: -7.27834  SlogP: 5.3316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408412  Sterimol/B1: 2.12001  Sterimol/B2: 3.88918  Sterimol/B3: 4.2102
  Sterimol/B4: 5.76834  Sterimol/L: 18.7438 
 
 Surface and Volume Properties
  Accessible surface: 556.703  Positive charged surface: 257.916  Negative charged surface: 298.787  Volume: 295.625
  Hydrophobic surface: 488.18  Hydrophilic surface: 68.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.