PUBCHEM-ZINC03873021

MMsINC code: MMs03081665

• Type: Neutral
• Formula: C₂₆H₄₅N₃O₆S₂
• SMILES: S(=O)(=O)(CCC(NC(=O)C(OCC(NCC(N)CS)C(CC)C)Cc1ccccc1)C(OC(C)C)=O)C
• InChI: InChI=1/C26H45N3O6S2/c1-6-19(4)23(28-15-21(27)17-36)16-34-24(14-20-10-8-7-9-11-20)25(30)29-22(12-13-37(5,32)33)26(31)35-18(2)3/h7-11,18-19,21-24,28,36H,6,12-17,27H2,1-5H3,(H,29,30)/t19-,21+,22+,23+,24+/m1/s1

Potential Energy
Epot(MMFF94)=149.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 559.793 g/mol
• logS: -4.80338
• SlogP: 1.74677
• Reactive groups: 1

Topological Properties

• Globularity: 0.150152
• Sterimol/B1: 3.09256
• Sterimol/B2: 5.06023
• Sterimol/B3: 6.38761
• Sterimol/B4: 10.3002
• Sterimol/L: 21.0651

Surface and Volume Properties

• Accessible surface: 870.398
• Positive charged surface: 556.67
• Negative charged surface: 313.727
• Volume: 541.75
• Hydrophobic surface: 602.598
• Hydrophilic surface: 267.8

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0