ANALYTICONDISCOVERY-ZINC05414641

MMsINC code: MMs00036988

• Type: Neutral
• Formula: C₂₂H₃₁N₅O₆S
• SMILES: S(=O)(=O)(CC(=O)N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC1CCCNC1=O)c1ccccc1
• InChI: InChI=1/C22H31N5O6S/c1-15(2)24-22(31)27-12-11-26(19(28)14-34(32,33)16-7-4-3-5-8-16)13-18(27)21(30)25-17-9-6-10-23-20(17)29/h3-5,7-8,15,17-18H,6,9-14H2,1-2H3,(H,23,29)(H,24,31)(H,25,30)/t17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=118.952 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 493.585 g/mol
• logS: -3.20073
• SlogP: -0.5141
• Reactive groups: 0

Topological Properties

• Globularity: 0.0548373
• Sterimol/B1: 2.17789
• Sterimol/B2: 2.83165
• Sterimol/B3: 4.93107
• Sterimol/B4: 11.604
• Sterimol/L: 20.3464

Surface and Volume Properties

• Accessible surface: 782.271
• Positive charged surface: 526.767
• Negative charged surface: 255.504
• Volume: 442.5
• Hydrophobic surface: 555.07
• Hydrophilic surface: 227.201

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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