NIH-ZINC06552755

MMsINC code: MMs02540590

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₇S
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)CCC(=O)NC(C(O)c2ccccc2)C(OCC)=O)cc1
• InChI: InChI=1/C21H25N3O7S/c1-2-31-21(28)19(20(27)14-6-4-3-5-7-14)24-18(26)13-12-17(25)23-15-8-10-16(11-9-15)32(22,29)30/h3-11,19-20,27H,2,12-13H2,1H3,(H,23,25)(H,24,26)(H2,22,29,30)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=86.7601 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.511 g/mol
• logS: -4.05073
• SlogP: 0.9297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345507
• Sterimol/B1: 2.53035
• Sterimol/B2: 3.25455
• Sterimol/B3: 5.0071
• Sterimol/B4: 7.58394
• Sterimol/L: 23.1676

Surface and Volume Properties

• Accessible surface: 739.295
• Positive charged surface: 440.058
• Negative charged surface: 299.237
• Volume: 405.875
• Hydrophobic surface: 447.939
• Hydrophilic surface: 291.356

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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: 0