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OTAVA-ZINC04750056

 MMsINC code: MMs02586207
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   s1c(cnc1NC(=O)CNc1cc(OC)ccc1)Cc1ccc(F)cc1
InChI:   InChI=1/C19H18FN3O2S/c1-25-16-4-2-3-15(10-16)21-12-18(24)23-19-22-11-17(26-19)9-13-5-7-14(20)8-6-13/h2-8,10-11,21H,9,12H2,1H3,(H,22,23,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -4.95035  SlogP: 3.93217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388562  Sterimol/B1: 2.76428  Sterimol/B2: 4.21517  Sterimol/B3: 4.2971
  Sterimol/B4: 5.46954  Sterimol/L: 20.6751 
 
 Surface and Volume Properties
  Accessible surface: 635.347  Positive charged surface: 397.364  Negative charged surface: 237.983  Volume: 339.75
  Hydrophobic surface: 541.051  Hydrophilic surface: 94.296
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.