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AURORAFEINCHEMIE-ZINC04081220

 MMsINC code: MMs00466910
Type: Neutral
Formula: C20H29FN4O3S
SMILES:   S(CCC(N)C(=O)N1CCC(CC1)C(=O)NC(C(=O)Nc1ccc(F)cc1)C)C
InChI:   InChI=1/C20H29FN4O3S/c1-13(18(26)24-16-5-3-15(21)4-6-16)23-19(27)14-7-10-25(11-8-14)20(28)17(22)9-12-29-2/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.541 g/mol  logS: -3.64218  SlogP: 1.5879  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379885  Sterimol/B1: 2.78291  Sterimol/B2: 3.08082  Sterimol/B3: 5.14086
  Sterimol/B4: 8.967  Sterimol/L: 19.5628 
 
 Surface and Volume Properties
  Accessible surface: 733.453  Positive charged surface: 463.649  Negative charged surface: 269.804  Volume: 397.875
  Hydrophobic surface: 531.417  Hydrophilic surface: 202.036
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00466911
AURORAFEINCHEMIE-ZINC04081220