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ANALYTICONDISCOVERY-ZINC03840848

 MMsINC code: MMs00027685
Type: Neutral
Formula: C24H33N3O2S
SMILES:   s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1N)C)C
InChI:   InChI=1/C24H33N3O2S/c1-14(22(29)27(4)13-16-8-6-5-7-9-16)17-10-11-24(3)12-18-20(26-23(25)30-18)15(2)19(24)21(17)28/h5-9,14-15,17,19,21,28H,10-13H2,1-4H3,(H2,25,26)/t14-,15-,17-,19+,21-,24-/m0/s1

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Potential Energy
Epot(MMFF94)=104.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.613 g/mol  logS: -4.62931  SlogP: 4.33937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0801572  Sterimol/B1: 1.969  Sterimol/B2: 3.45617  Sterimol/B3: 4.7836
  Sterimol/B4: 6.85523  Sterimol/L: 20.4821 
 
 Surface and Volume Properties
  Accessible surface: 675.989  Positive charged surface: 455.06  Negative charged surface: 220.929  Volume: 421.5
  Hydrophobic surface: 496.883  Hydrophilic surface: 179.106
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.