ANALYTICONDISCOVERY-ZINC04222081

MMsINC code: MMs00030533

• Type: Neutral
• Formula: C₂₇H₃₇N₃O₆S₂
• SMILES: s1c2CC3(C(C(O)C(CC3)C(C(=O)NCCOC)C)C(c2nc1NC(=O)CS(=O)(=O)c1ccccc1)C)C
• InChI: InChI=1/C27H37N3O6S2/c1-16(25(33)28-12-13-36-4)19-10-11-27(3)14-20-23(17(2)22(27)24(19)32)30-26(37-20)29-21(31)15-38(34,35)18-8-6-5-7-9-18/h5-9,16-17,19,22,24,32H,10-15H2,1-4H3,(H,28,33)(H,29,30,31)/t16-,17-,19-,22+,24-,27-/m0/s1

Potential Energy
Epot(MMFF94)=122.344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 563.74 g/mol
• logS: -5.52628
• SlogP: 3.00717
• Reactive groups: 0

Topological Properties

• Globularity: 0.023743
• Sterimol/B1: 2.01587
• Sterimol/B2: 3.59716
• Sterimol/B3: 3.76706
• Sterimol/B4: 7.03326
• Sterimol/L: 28.5289

Surface and Volume Properties

• Accessible surface: 869.441
• Positive charged surface: 583.938
• Negative charged surface: 285.503
• Volume: 509.5
• Hydrophobic surface: 638.828
• Hydrophilic surface: 230.613

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• 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