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ANALYTICONDISCOVERY-ZINC03840581

 MMsINC code: MMs00027406
Type: Neutral
Formula: C27H37FN4O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N3CCN(CC3)C)C)C(c2nc1Nc1ccc(F)cc1
)C)C
InChI:   InChI=1/C27H37FN4O2S/c1-16(25(34)32-13-11-31(4)12-14-32)20-9-10-27(3)15-21-23(17(2)22(27)24(20)33)30-26(35-21)29-19-7-5-18(28)6-8-19/h5-8,16-17,20,22,24,33H,9-15H2,1-4H3,(H,29,30)/t16-,17-,20-,22+,24-,27-/m0/s1

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Potential Energy
Epot(MMFF94)=154.133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.683 g/mol  logS: -5.10256  SlogP: 4.48887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643489  Sterimol/B1: 2.42338  Sterimol/B2: 3.31074  Sterimol/B3: 5.84233
  Sterimol/B4: 6.58477  Sterimol/L: 22.6272 
 
 Surface and Volume Properties
  Accessible surface: 761.8  Positive charged surface: 542.167  Negative charged surface: 219.633  Volume: 473.5
  Hydrophobic surface: 627.802  Hydrophilic surface: 133.998
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00027407
ANALYTICONDISCOVERY-ZINC03840581