NCID-ZINC01708442

MMsINC code: MMs02336249

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₇S
• SMILES: S(=O)(=O)(NC1CCC(=O)N(C(C(=O)NC(C(C)C)C(OC)=O)C)C1=O)c1ccc(cc1)C
• InChI: InChI=1/C21H29N3O7S/c1-12(2)18(21(28)31-5)22-19(26)14(4)24-17(25)11-10-16(20(24)27)23-32(29,30)15-8-6-13(3)7-9-15/h6-9,12,14,16,18,23H,10-11H2,1-5H3,(H,22,26)/t14-,16+,18-/m1/s1

Potential Energy
Epot(MMFF94)=80.2395 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.543 g/mol
• logS: -4.0219
• SlogP: 0.49322
• Reactive groups: 0

Topological Properties

• Globularity: 0.13988
• Sterimol/B1: 2.10929
• Sterimol/B2: 4.27833
• Sterimol/B3: 4.86366
• Sterimol/B4: 10.7924
• Sterimol/L: 17.6929

Surface and Volume Properties

• Accessible surface: 710.457
• Positive charged surface: 451.934
• Negative charged surface: 258.523
• Volume: 419
• Hydrophobic surface: 507.896
• Hydrophilic surface: 202.561

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0