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COMGENEX-ZINC06832548

 MMsINC code: MMs01211855
Type: Neutral
Formula: C20H29FN4O2S
SMILES:   S1C(CC)C(=O)N(CCN2CCN(CC2)C(=O)NCC)C1c1ccccc1F
InChI:   InChI=1/C20H29FN4O2S/c1-3-17-18(26)25(19(28-17)15-7-5-6-8-16(15)21)14-11-23-9-12-24(13-10-23)20(27)22-4-2/h5-8,17,19H,3-4,9-14H2,1-2H3,(H,22,27)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.1435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.542 g/mol  logS: -3.55217  SlogP: 2.6209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0983813  Sterimol/B1: 2.25561  Sterimol/B2: 4.29185  Sterimol/B3: 4.30635
  Sterimol/B4: 10.7204  Sterimol/L: 17.9133 
 
 Surface and Volume Properties
  Accessible surface: 698.927  Positive charged surface: 478.788  Negative charged surface: 220.139  Volume: 387.875
  Hydrophobic surface: 554.37  Hydrophilic surface: 144.557
 
 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


MMs01211856
COMGENEX-ZINC06832548