ANALYTICONDISCOVERY-ZINC03839165

MMsINC code: MMs00026423

• Type: Neutral
• Formula: C₂₄H₃₅N₅O₄S
• SMILES: S(CC(=O)N1CCC(NC(=O)NC2CCCCC2)C1C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C24H35N5O4S/c1-34-15-20(30)29-13-12-18(28-24(33)26-17-10-6-3-7-11-17)21(29)23(32)27-19(22(25)31)14-16-8-4-2-5-9-16/h2,4-5,8-9,17-19,21H,3,6-7,10-15H2,1H3,(H2,25,31)(H,27,32)(H2,26,28,33)/t18-,19+,21-/m0/s1

Potential Energy
Epot(MMFF94)=77.7728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.641 g/mol
• logS: -4.76504
• SlogP: 1.16357
• Reactive groups: 1

Topological Properties

• Globularity: 0.116107
• Sterimol/B1: 2.52127
• Sterimol/B2: 4.96839
• Sterimol/B3: 4.97956
• Sterimol/B4: 9.75381
• Sterimol/L: 20.1386

Surface and Volume Properties

• Accessible surface: 771.713
• Positive charged surface: 523.731
• Negative charged surface: 247.982
• Volume: 468.875
• Hydrophobic surface: 555.353
• Hydrophilic surface: 216.36

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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