CHEMDIV-ZINC06747073

MMsINC code: MMs01009705

• Type: Ionized
• Formula: C₂₀H₂₆N₃O₅S-
• SMILES: S(=O)([O-])(=[NH])c1ccc(NC(C(=O)NC(C)(C)C)c2cc(OC)c(OC)cc2)cc1
• InChI: InChI=1/C20H27N3O5S/c1-20(2,3)23-19(24)18(13-6-11-16(27-4)17(12-13)28-5)22-14-7-9-15(10-8-14)29(21,25)26/h6-12,18,22H,1-5H3,(H3,21,23,24,25,26)/p-1/t18-/m1/s1

Potential Energy
Epot(MMFF94)=108.2 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 420.51 g/mol
• logS: -4.4552
• SlogP: 2.8388
• Reactive groups: 0

Topological Properties

• Globularity: 0.239388
• Sterimol/B1: 3.502
• Sterimol/B2: 4.16941
• Sterimol/B3: 6.06603
• Sterimol/B4: 10.3951
• Sterimol/L: 15.9326

Surface and Volume Properties

• Accessible surface: 717.538
• Positive charged surface: 458.091
• Negative charged surface: 259.447
• Volume: 393
• Hydrophobic surface: 521.519
• Hydrophilic surface: 196.019

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 3
• Acid groups: 3
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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