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CHEMBRIDGE-ZINC01145307

 MMsINC code: MMs00671219
Type: Neutral
Formula: C18H16ClFN4OS
SMILES:   Clc1cc(NC(=O)CSc2nnc(n2-c2ccc(cc2)C)C)ccc1F
InChI:   InChI=1/C18H16ClFN4OS/c1-11-3-6-14(7-4-11)24-12(2)22-23-18(24)26-10-17(25)21-13-5-8-16(20)15(19)9-13/h3-9H,10H2,1-2H3,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.87 g/mol  logS: -6.8163  SlogP: 4.40744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034196  Sterimol/B1: 2.23397  Sterimol/B2: 3.27725  Sterimol/B3: 3.70009
  Sterimol/B4: 8.91362  Sterimol/L: 18.5688 
 
 Surface and Volume Properties
  Accessible surface: 645.481  Positive charged surface: 321.904  Negative charged surface: 323.577  Volume: 340.375
  Hydrophobic surface: 533.855  Hydrophilic surface: 111.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.