PUBCHEM-ZINC01554525

MMsINC code: MMs02814330

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₆S
• SMILES: S(=O)(=O)(C)c1ccc(cc1)CC(N)C(O)C(=O)NC1(CCCC1)C(O)=O
• InChI: InChI=1/C17H24N2O6S/c1-26(24,25)12-6-4-11(5-7-12)10-13(18)14(20)15(21)19-17(16(22)23)8-2-3-9-17/h4-7,13-14,20H,2-3,8-10,18H2,1H3,(H,19,21)(H,22,23)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=113.487 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 384.453 g/mol
• logS: -2.17375
• SlogP: -0.16563
• Reactive groups: 0

Topological Properties

• Globularity: 0.0836686
• Sterimol/B1: 3.74201
• Sterimol/B2: 3.8273
• Sterimol/B3: 4.60933
• Sterimol/B4: 5.66004
• Sterimol/L: 18.3419

Surface and Volume Properties

• Accessible surface: 606.434
• Positive charged surface: 368.124
• Negative charged surface: 238.311
• Volume: 341.625
• Hydrophobic surface: 391.978
• Hydrophilic surface: 214.456

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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