ANALYTICONDISCOVERY-ZINC04201029

MMsINC code: MMs00029728

• Type: Neutral
• Formula: C₂₄H₃₆N₆O₅S₃
• SMILES: S(C)c1cc(NC(=O)NC2CCN(C(=O)CSC)C2C(=O)NC(CCCNC(=O)CSC)C(=O)N)ccc1
• InChI: InChI=1/C24H36N6O5S3/c1-36-13-19(31)26-10-5-8-18(22(25)33)28-23(34)21-17(9-11-30(21)20(32)14-37-2)29-24(35)27-15-6-4-7-16(12-15)38-3/h4,6-7,12,17-18,21H,5,8-11,13-14H2,1-3H3,(H2,25,33)(H,26,31)(H,28,34)(H2,27,29,35)/t17-,18-,21-/m0/s1

Potential Energy
Epot(MMFF94)=111.751 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 584.787 g/mol
• logS: -5.87778
• SlogP: 1.092
• Reactive groups: 0

Topological Properties

• Globularity: 0.127368
• Sterimol/B1: 2.39674
• Sterimol/B2: 2.71395
• Sterimol/B3: 9.1842
• Sterimol/B4: 13.9629
• Sterimol/L: 23.6515

Surface and Volume Properties

• Accessible surface: 962.154
• Positive charged surface: 597.642
• Negative charged surface: 364.512
• Volume: 533.375
• Hydrophobic surface: 613.011
• Hydrophilic surface: 349.143

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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