NCID-ZINC05067023

MMsINC code: MMs02436806

• Type: Neutral
• Formula: C₂₉H₃₁N₃O₆S
• SMILES: S(C(c1ccccc1)(c1ccccc1)c1ccccc1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C29H31N3O6S/c30-23(28(37)38)16-17-25(33)32-24(27(36)31-18-26(34)35)19-39-29(20-10-4-1-5-11-20,21-12-6-2-7-13-21)22-14-8-3-9-15-22/h1-15,23-24H,16-19,30H2,(H,31,36)(H,32,33)(H,34,35)(H,37,38)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=176.069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 549.648 g/mol
• logS: -5.99799
• SlogP: 2.9009
• Reactive groups: 0

Topological Properties

• Globularity: 0.17307
• Sterimol/B1: 2.48483
• Sterimol/B2: 3.07553
• Sterimol/B3: 8.00299
• Sterimol/B4: 14.2058
• Sterimol/L: 18.8794

Surface and Volume Properties

• Accessible surface: 852.512
• Positive charged surface: 520.053
• Negative charged surface: 332.459
• Volume: 509.5
• Hydrophobic surface: 536.058
• Hydrophilic surface: 316.454

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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