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IFLAB-ZINC00149262

 MMsINC code: MMs01976005
Type: Tautomer
Formula: C18H21FN4S
SMILES:   s1cc(c2c1ncnc2NCCN(CC)CC)-c1ccc(F)cc1
InChI:   InChI=1/C18H21FN4S/c1-3-23(4-2)10-9-20-17-16-15(11-24-18(16)22-12-21-17)13-5-7-14(19)8-6-13/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,20,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -5.93406  SlogP: 4.2511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994142  Sterimol/B1: 2.25363  Sterimol/B2: 4.53237  Sterimol/B3: 5.21625
  Sterimol/B4: 8.13599  Sterimol/L: 14.8129 
 
 Surface and Volume Properties
  Accessible surface: 581.607  Positive charged surface: 355.302  Negative charged surface: 222.063  Volume: 328.75
  Hydrophobic surface: 458.054  Hydrophilic surface: 123.553
 
 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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Parent related molecule:


MMs01976004
IFLAB-ZINC00149262