ANALYTICONDISCOVERY-ZINC03840644

MMsINC code: MMs00027469

• Type: Neutral
• Formula: C₂₇H₃₅ClN₂O₄S
• SMILES: Clc1cc(OCc2sc3CC4(C(C(O)C(CC4)C(C(=O)N4CCOCC4)C)C(c3n2)C)C)ccc1
• InChI: InChI=1/C27H35ClN2O4S/c1-16(26(32)30-9-11-33-12-10-30)20-7-8-27(3)14-21-24(17(2)23(27)25(20)31)29-22(35-21)15-34-19-6-4-5-18(28)13-19/h4-6,13,16-17,20,23,25,31H,7-12,14-15H2,1-3H3/t16-,17-,20+,23+,25-,27-/m0/s1

Potential Energy
Epot(MMFF94)=162.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 519.106 g/mol
• logS: -5.21466
• SlogP: 5.18977
• Reactive groups: 0

Topological Properties

• Globularity: 0.0751986
• Sterimol/B1: 2.23677
• Sterimol/B2: 4.83344
• Sterimol/B3: 5.70884
• Sterimol/B4: 6.68974
• Sterimol/L: 22.5113

Surface and Volume Properties

• Accessible surface: 778.66
• Positive charged surface: 495.154
• Negative charged surface: 283.506
• Volume: 481.375
• Hydrophobic surface: 659.818
• Hydrophilic surface: 118.842

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0