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ENAMINE-ZINC03364535

 MMsINC code: MMs01397780
Type: Neutral
Formula: C17H14Cl2FN3S
SMILES:   Clc1cc(Cl)ccc1CSc1nnc(n1CC)-c1ccccc1F
InChI:   InChI=1/C17H14Cl2FN3S/c1-2-23-16(13-5-3-4-6-15(13)20)21-22-17(23)24-10-11-7-8-12(18)9-14(11)19/h3-9H,2,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.29 g/mol  logS: -8.04486  SlogP: 6.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721945  Sterimol/B1: 2.50309  Sterimol/B2: 2.5526  Sterimol/B3: 5.83728
  Sterimol/B4: 5.97962  Sterimol/L: 19.3623 
 
 Surface and Volume Properties
  Accessible surface: 601.033  Positive charged surface: 259.268  Negative charged surface: 341.765  Volume: 326.625
  Hydrophobic surface: 513.183  Hydrophilic surface: 87.85
 
 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.