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ENAMINE-ZINC03534430

 MMsINC code: MMs01495515
Type: Ionized
Formula: C21H23FN3O4S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)C1CCN(CC1)C(=O)c1ccc(F)c
c1)C
InChI:   InChI=1/C21H24FN3O4S/c1-14(15-4-8-19(9-5-15)30(23,28)29)24-20(26)16-10-12-25(13-11-16)21(27)17-2-6-18(22)7-3-17/h2-9,14,16H,10-13H2,1H3,(H3,23,24,26,28,29)/p-1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.496 g/mol  logS: -4.54754  SlogP: 2.6224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731158  Sterimol/B1: 2.39853  Sterimol/B2: 3.0139  Sterimol/B3: 4.20586
  Sterimol/B4: 9.42297  Sterimol/L: 16.9418 
 
 Surface and Volume Properties
  Accessible surface: 688.137  Positive charged surface: 366.856  Negative charged surface: 321.281  Volume: 386.625
  Hydrophobic surface: 501.231  Hydrophilic surface: 186.906
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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: 1
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Parent related molecule:


MMs01495514
ENAMINE-ZINC03534430