IBS-ZINC01530711

MMsINC code: MMs01771345

• Type: Ionized
• Formula: C₁₇H₁₉N₂O₆S-
• SMILES: S1C2N(C(C(=O)[O-])C1(C)C)C(=O)C2NC(=O)c1c(OC)cccc1OC
• InChI: InChI=1/C17H20N2O6S/c1-17(2)12(16(22)23)19-14(21)11(15(19)26-17)18-13(20)10-8(24-3)6-5-7-9(10)25-4/h5-7,11-12,15H,1-4H3,(H,18,20)(H,22,23)/p-1/t11-,12+,15+/m0/s1

Potential Energy
Epot(MMFF94)=114.549 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 379.413 g/mol
• logS: -3.77935
• SlogP: -0.3856
• Reactive groups: 0

Topological Properties

• Globularity: 0.0630477
• Sterimol/B1: 3.23649
• Sterimol/B2: 4.24062
• Sterimol/B3: 4.26966
• Sterimol/B4: 7.12403
• Sterimol/L: 15.6254

Surface and Volume Properties

• Accessible surface: 606.369
• Positive charged surface: 353.192
• Negative charged surface: 222.136
• Volume: 337
• Hydrophobic surface: 397.753
• Hydrophilic surface: 208.616

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1