BACHEM-ZINC04899820

MMsINC code: MMs00485374

• Type: Neutral
• Formula: C₁₈H₂₄N₂O₇S
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)CCC(O)=O)C(O)=O)C
• InChI: InChI=1/C18H24N2O7S/c1-28-10-9-14(17(24)25)19-16(23)13(7-8-15(21)22)20-18(26)27-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,19,23)(H,20,26)(H,21,22)(H,24,25)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=44.6561 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 412.463 g/mol
• logS: -3.04942
• SlogP: 1.7351
• Reactive groups: 0

Topological Properties

• Globularity: 0.117382
• Sterimol/B1: 2.13346
• Sterimol/B2: 2.39238
• Sterimol/B3: 8.00666
• Sterimol/B4: 9.89623
• Sterimol/L: 18.9585

Surface and Volume Properties

• Accessible surface: 719.003
• Positive charged surface: 429.767
• Negative charged surface: 289.236
• Volume: 373.125
• Hydrophobic surface: 415.793
• Hydrophilic surface: 303.21

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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