NIH-ZINC04163936

MMsINC code: MMs02532967

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₇S₂
• SMILES: S(=O)(=O)(NC(C(C)C)C(OCC(=O)NC1CCS(=O)(=O)C1)=O)c1ccc(cc1)C
• InChI: InChI=1/C18H26N2O7S2/c1-12(2)17(20-29(25,26)15-6-4-13(3)5-7-15)18(22)27-10-16(21)19-14-8-9-28(23,24)11-14/h4-7,12,14,17,20H,8-11H2,1-3H3,(H,19,21)/t14-,17-/m0/s1

Potential Energy
Epot(MMFF94)=52.956 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 446.545 g/mol
• logS: -3.47005
• SlogP: 0.14442
• Reactive groups: 0

Topological Properties

• Globularity: 0.0826704
• Sterimol/B1: 2.10847
• Sterimol/B2: 3.64436
• Sterimol/B3: 4.12376
• Sterimol/B4: 11.474
• Sterimol/L: 17.0797

Surface and Volume Properties

• Accessible surface: 698.427
• Positive charged surface: 406.951
• Negative charged surface: 291.476
• Volume: 385
• Hydrophobic surface: 459.176
• Hydrophilic surface: 239.251

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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