ANALYTICONDISCOVERY-ZINC03841056

MMsINC code: MMs00027877

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₃S
• SMILES: s1c2c(nc1-c1ccccc1)C(CC(=O)Nc1ccccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H32N2O3S/c1-27-14-13-23(32)28(2,17-31)22(27)16-21-25(30-26(34-21)18-9-5-3-6-10-18)20(27)15-24(33)29-19-11-7-4-8-12-19/h3-12,20,22-23,31-32H,13-17H2,1-2H3,(H,29,33)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=222.145 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.641 g/mol
• logS: -6.3111
• SlogP: 5.25437
• Reactive groups: 0

Topological Properties

• Globularity: 0.075705
• Sterimol/B1: 2.13488
• Sterimol/B2: 4.86428
• Sterimol/B3: 5.72107
• Sterimol/B4: 7.76182
• Sterimol/L: 16.7656

Surface and Volume Properties

• Accessible surface: 707.564
• Positive charged surface: 443.899
• Negative charged surface: 263.665
• Volume: 454.5
• Hydrophobic surface: 564.329
• Hydrophilic surface: 143.235

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0