ANALYTICONDISCOVERY-ZINC03840674

MMsINC code: MMs00027499

• Type: Neutral
• Formula: C₂₈H₃₄N₂O₂S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)N(Cc3ccccc3)C)C)C(c2nc1-c1ccsc1)C)C
• InChI: InChI=1/C28H34N2O2S2/c1-17(27(32)30(4)15-19-8-6-5-7-9-19)21-10-12-28(3)14-22-24(18(2)23(28)25(21)31)29-26(34-22)20-11-13-33-16-20/h5-9,11,13,16-18,21,23,25,31H,10,12,14-15H2,1-4H3/t17-,18-,21+,23+,25-,28-/m0/s1

Potential Energy
Epot(MMFF94)=154.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.724 g/mol
• logS: -6.6461
• SlogP: 6.48567
• Reactive groups: 0

Topological Properties

• Globularity: 0.103401
• Sterimol/B1: 2.32637
• Sterimol/B2: 3.91826
• Sterimol/B3: 5.9161
• Sterimol/B4: 6.43141
• Sterimol/L: 21.4623

Surface and Volume Properties

• Accessible surface: 746.763
• Positive charged surface: 437.445
• Negative charged surface: 309.318
• Volume: 474.875
• Hydrophobic surface: 647.158
• Hydrophilic surface: 99.605

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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: 1
• Oprea's lead like rule: 0