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CHEMDIV-ZINC06877816

 MMsINC code: MMs01053315
Type: Tautomer
Formula: C21H18FN3S
SMILES:   S(Cc1ccc(cc1)C)c1nc2cccnc2n1Cc1ccc(F)cc1
InChI:   InChI=1/C21H18FN3S/c1-15-4-6-17(7-5-15)14-26-21-24-19-3-2-12-23-20(19)25(21)13-16-8-10-18(22)11-9-16/h2-12H,13-14H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.7614 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.46 g/mol  logS: -7.60535  SlogP: 5.75222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634902  Sterimol/B1: 3.50109  Sterimol/B2: 3.7565  Sterimol/B3: 6.11316
  Sterimol/B4: 6.20764  Sterimol/L: 16.9894 
 
 Surface and Volume Properties
  Accessible surface: 633.145  Positive charged surface: 375.837  Negative charged surface: 257.308  Volume: 348.75
  Hydrophobic surface: 575.951  Hydrophilic surface: 57.194
 
 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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Parent related molecule:


MMs01053314
CHEMDIV-ZINC06877816