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COMGENEX-ZINC04782369

 MMsINC code: MMs01160781
Type: Neutral
Formula: C21H31FN4OS
SMILES:   s1nc(nc1N(C(CC)C)CCC(=O)NC(C(C)C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H31FN4OS/c1-6-15(4)26(12-11-20(27)23-16(5)14(2)3)21-24-19(25-28-21)13-17-7-9-18(22)10-8-17/h7-10,14-16H,6,11-13H2,1-5H3,(H,23,27)/t15-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.57 g/mol  logS: -5.14887  SlogP: 4.42367  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11239  Sterimol/B1: 2.16099  Sterimol/B2: 2.87467  Sterimol/B3: 5.47587
  Sterimol/B4: 12.3098  Sterimol/L: 14.9939 
 
 Surface and Volume Properties
  Accessible surface: 705.418  Positive charged surface: 468.071  Negative charged surface: 237.346  Volume: 402.75
  Hydrophobic surface: 549.521  Hydrophilic surface: 155.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.