NCID-ZINC04544076

MMsINC code: MMs02391027

• Type: Neutral
• Formula: C₂₉H₄₁N₅O₇S
• SMILES: S(=O)(CCC(NC(=O)C(N(C(=O)CNC(=O)C(NC(=O)C(N)Cc1ccc(O)cc1)C)C)Cc1ccccc1)CO)C
• InChI: InChI=1/C29H41N5O7S/c1-19(32-28(39)24(30)15-21-9-11-23(36)12-10-21)27(38)31-17-26(37)34(2)25(16-20-7-5-4-6-8-20)29(40)33-22(18-35)13-14-42(3)41/h4-12,19,22,24-25,35-36H,13-18,30H2,1-3H3,(H,31,38)(H,32,39)(H,33,40)/t19-,22+,24-,25+,42+/m1/s1

Potential Energy
Epot(MMFF94)=153.157 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 603.741 g/mol
• logS: -3.75007
• SlogP: -0.80176
• Reactive groups: 0

Topological Properties

• Globularity: 0.0758738
• Sterimol/B1: 3.70971
• Sterimol/B2: 5.07174
• Sterimol/B3: 6.01206
• Sterimol/B4: 9.03016
• Sterimol/L: 25.8724

Surface and Volume Properties

• Accessible surface: 995.411
• Positive charged surface: 659.774
• Negative charged surface: 335.638
• Volume: 572.375
• Hydrophobic surface: 687.421
• Hydrophilic surface: 307.99

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0