ANALYTICONDISCOVERY-ZINC04222537

MMsINC code: MMs00030994

• Type: Neutral
• Formula: C₂₈H₃₂N₂O₄S
• SMILES: s1c2c(nc1-c1ccccc1)C(CC(=O)Nc1cc(O)ccc1)C1(C(C2)C(CO)(C)C(O)CC1)C
• InChI: InChI=1/C28H32N2O4S/c1-27-12-11-23(33)28(2,16-31)22(27)15-21-25(30-26(35-21)17-7-4-3-5-8-17)20(27)14-24(34)29-18-9-6-10-19(32)13-18/h3-10,13,20,22-23,31-33H,11-12,14-16H2,1-2H3,(H,29,34)/t20-,22+,23-,27+,28+/m1/s1

Potential Energy
Epot(MMFF94)=224.483 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 492.64 g/mol
• logS: -5.94915
• SlogP: 4.95997
• Reactive groups: 0

Topological Properties

• Globularity: 0.0839341
• Sterimol/B1: 2.35959
• Sterimol/B2: 4.80688
• Sterimol/B3: 6.04047
• Sterimol/B4: 7.88891
• Sterimol/L: 16.8341

Surface and Volume Properties

• Accessible surface: 724.462
• Positive charged surface: 457.981
• Negative charged surface: 266.481
• Volume: 463.375
• Hydrophobic surface: 528.55
• Hydrophilic surface: 195.912

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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: 0
• Oprea's lead like rule: 0