CHEMDIV-ZINC06745221

MMsINC code: MMs01008870

• Type: Ionized
• Formula: C₁₇H₂₁N₂O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)C2CCCCC2)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C17H22N2O6S/c1-9(20)25-7-11-8-26-16-12(15(22)19(16)13(11)17(23)24)18-14(21)10-5-3-2-4-6-10/h10,12,16H,2-8H2,1H3,(H,18,21)(H,23,24)/p-1/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=45.4497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 381.429 g/mol
• logS: -4.10728
• SlogP: -0.4663
• Reactive groups: 0

Topological Properties

• Globularity: 0.075334
• Sterimol/B1: 2.66251
• Sterimol/B2: 3.28036
• Sterimol/B3: 5.02959
• Sterimol/B4: 6.11436
• Sterimol/L: 18.9095

Surface and Volume Properties

• Accessible surface: 633.452
• Positive charged surface: 346.151
• Negative charged surface: 253.229
• Volume: 336.75
• Hydrophobic surface: 387.147
• Hydrophilic surface: 246.305

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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