NIH-ZINC04142153

MMsINC code: MMs02532597

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C1N(CCC1)C(OCc1ccccc1)=O
• InChI: InChI=1/C21H25N3O5S/c22-30(27,28)18-10-8-16(9-11-18)12-13-23-20(25)19-7-4-14-24(19)21(26)29-15-17-5-2-1-3-6-17/h1-3,5-6,8-11,19H,4,7,12-15H2,(H,23,25)(H2,22,27,28)/t19-/m1/s1

Potential Energy
Epot(MMFF94)=42.4844 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 431.513 g/mol
• logS: -4.28277
• SlogP: 2.06027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0388147
• Sterimol/B1: 2.84489
• Sterimol/B2: 3.33312
• Sterimol/B3: 4.14726
• Sterimol/B4: 8.47569
• Sterimol/L: 22.4567

Surface and Volume Properties

• Accessible surface: 748.776
• Positive charged surface: 457.266
• Negative charged surface: 291.51
• Volume: 394.625
• Hydrophobic surface: 550.934
• Hydrophilic surface: 197.842

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 0
• Oprea's lead like rule: 1