SIAL-ZINC04544658

MMsINC code: MMs03921869

• Type: Neutral
• Formula: C₂₈H₃₀N₄O₆S
• SMILES: S(=O)(=O)(NC(NCCCC(NC(OCC1c2c(-c3c1cccc3)cccc2)=O)C(O)=O)=N)c1ccc(cc1)C
• InChI: InChI=1/C28H30N4O6S/c1-18-12-14-19(15-13-18)39(36,37)32-27(29)30-16-6-11-25(26(33)34)31-28(35)38-17-24-22-9-4-2-7-20(22)21-8-3-5-10-23(21)24/h2-5,7-10,12-15,24-25H,6,11,16-17H2,1H3,(H,31,35)(H,33,34)(H3,29,30,32)/t25-/m1/s1

Potential Energy
Epot(MMFF94)=29.4619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 550.636 g/mol
• logS: -7.22744
• SlogP: 3.56979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0638689
• Sterimol/B1: 2.21912
• Sterimol/B2: 3.97474
• Sterimol/B3: 8.12352
• Sterimol/B4: 10.7199
• Sterimol/L: 22.1179

Surface and Volume Properties

• Accessible surface: 898.122
• Positive charged surface: 516.329
• Negative charged surface: 371.54
• Volume: 501
• Hydrophobic surface: 632.879
• Hydrophilic surface: 265.243

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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