PUBCHEM-ZINC03871027

MMsINC code: MMs03080137

• Type: Neutral
• Formula: C₂₅H₃₉N₅O₂S
• SMILES: S(=[NH])(=[NH])(CC(CC(C)C)C(=O)NC1Cc2c3c(n(CCCCCCNC1=O)c2)cccc3)C
• InChI: InChI=1/C25H39N5O2S/c1-18(2)14-20(17-33(3,26)27)24(31)29-22-15-19-16-30(23-11-7-6-10-21(19)23)13-9-5-4-8-12-28-25(22)32/h6-7,10-11,16,18,20,22,26-27H,4-5,8-9,12-15,17H2,1-3H3,(H,28,32)(H,29,31)/t20-,22+/m1/s1

Potential Energy
Epot(MMFF94)=238.925 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 473.686 g/mol
• logS: -5.48597
• SlogP: 3.46707
• Reactive groups: 0

Topological Properties

• Globularity: 0.0887263
• Sterimol/B1: 2.33418
• Sterimol/B2: 5.48198
• Sterimol/B3: 6.81337
• Sterimol/B4: 7.6365
• Sterimol/L: 18.0784

Surface and Volume Properties

• Accessible surface: 731.861
• Positive charged surface: 507.02
• Negative charged surface: 219.132
• Volume: 467.5
• Hydrophobic surface: 571.343
• Hydrophilic surface: 160.518

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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