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ASINEX-ZINC01351504

 MMsINC code: MMs00243091
Type: Tautomer
Formula: C23H22ClFN6S
SMILES:   Clc1ccc(cc1)C(N1CCN(CC1)c1ccccc1F)c1nnnn1Cc1sccc1
InChI:   InChI=1/C23H22ClFN6S/c24-18-9-7-17(8-10-18)22(23-26-27-28-31(23)16-19-4-3-15-32-19)30-13-11-29(12-14-30)21-6-2-1-5-20(21)25/h1-10,15,22H,11-14,16H2/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.988 g/mol  logS: -5.17507  SlogP: 4.8489  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798051  Sterimol/B1: 2.76311  Sterimol/B2: 5.35081  Sterimol/B3: 5.51056
  Sterimol/B4: 7.00161  Sterimol/L: 18.7652 
 
 Surface and Volume Properties
  Accessible surface: 689.888  Positive charged surface: 345.715  Negative charged surface: 312.19  Volume: 421
  Hydrophobic surface: 644.717  Hydrophilic surface: 45.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs00243090
ASINEX-ZINC01351504