PUBCHEM-ZINC04534190

MMsINC code: MMs03130935

• Type: Neutral
• Formula: C₃₀H₃₉N₅O₅S
• SMILES: S(CCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1c2c([nH]c1)cccc2)C(=O)NC(Cc1ccccc1)C(=O)N)C
• InChI: InChI=1/C30H39N5O5S/c1-30(2,3)40-29(39)35-25(17-20-18-32-22-13-9-8-12-21(20)22)28(38)33-23(14-15-41-4)27(37)34-24(26(31)36)16-19-10-6-5-7-11-19/h5-13,18,23-25,32H,14-17H2,1-4H3,(H2,31,36)(H,33,38)(H,34,37)(H,35,39)/t23-,24-,25+/m0/s1

Potential Energy
Epot(MMFF94)=135.167 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 581.738 g/mol
• logS: -6.58755
• SlogP: 3.05434
• Reactive groups: 0

Topological Properties

• Globularity: 0.162003
• Sterimol/B1: 2.38336
• Sterimol/B2: 5.2209
• Sterimol/B3: 7.11763
• Sterimol/B4: 12.7872
• Sterimol/L: 17.0384

Surface and Volume Properties

• Accessible surface: 906.611
• Positive charged surface: 545.852
• Negative charged surface: 357.185
• Volume: 561.125
• Hydrophobic surface: 610.468
• Hydrophilic surface: 296.143

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1
• Oprea's lead like rule: 0