NIH-ZINC04302288

MMsINC code: MMs02534078

• Type: Neutral
• Formula: C₂₄H₃₇N₃O₆S
• SMILES: S(=O)(=O)(NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NC(C(C)C)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C24H37N3O6S/c1-6-17(5)21(26-34(32,33)19-9-7-16(4)8-10-19)23(29)27-13-11-18(12-14-27)22(28)25-20(15(2)3)24(30)31/h7-10,15,17-18,20-21,26H,6,11-14H2,1-5H3,(H,25,28)(H,30,31)/t17-,20-,21-/m0/s1

Potential Energy
Epot(MMFF94)=85.8608 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.641 g/mol
• logS: -4.21735
• SlogP: 2.15202
• Reactive groups: 0

Topological Properties

• Globularity: 0.0801451
• Sterimol/B1: 2.14684
• Sterimol/B2: 2.94887
• Sterimol/B3: 5.26765
• Sterimol/B4: 11.0913
• Sterimol/L: 18.3178

Surface and Volume Properties

• Accessible surface: 770.25
• Positive charged surface: 492.512
• Negative charged surface: 277.738
• Volume: 469
• Hydrophobic surface: 515.562
• Hydrophilic surface: 254.688

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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