NCID-ZINC01575972

MMsINC code: MMs02234585

• Type: Ionized
• Formula: C₁₆H₂₁N₂O₅S-
• SMILES: S(CCC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(=O)[O-])C
• InChI: InChI=1/C16H22N2O5S/c1-11(14(19)18-13(15(20)21)8-9-24-2)17-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H,17,22)(H,18,19)(H,20,21)/p-1/t11-,13-/m1/s1

Potential Energy
Epot(MMFF94)=33.8106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.419 g/mol
• logS: -3.55755
• SlogP: 0.5555
• Reactive groups: 0

Topological Properties

• Globularity: 0.0570352
• Sterimol/B1: 2.15902
• Sterimol/B2: 3.46475
• Sterimol/B3: 3.83586
• Sterimol/B4: 10.2791
• Sterimol/L: 17.4112

Surface and Volume Properties

• Accessible surface: 656.199
• Positive charged surface: 366.634
• Negative charged surface: 289.565
• Volume: 330.75
• Hydrophobic surface: 428.281
• Hydrophilic surface: 227.918

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 2
• Acid groups: 2
• 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