CHEMDIV-ZINC05026272

MMsINC code: MMs00979947

• Type: Ionized
• Formula: C₂₀H₂₇N₂O₅S-
• SMILES: S(=O)(=O)(NC1CCC(CC1)C)c1cc2CCN(c2cc1)C(=O)CCCC(=O)[O-]
• InChI: InChI=1/C20H28N2O5S/c1-14-5-7-16(8-6-14)21-28(26,27)17-9-10-18-15(13-17)11-12-22(18)19(23)3-2-4-20(24)25/h9-10,13-14,16,21H,2-8,11-12H2,1H3,(H,24,25)/p-1/t14-,16+

Potential Energy
Epot(MMFF94)=24.2716 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 407.511 g/mol
• logS: -3.71109
• SlogP: 1.35287
• Reactive groups: 0

Topological Properties

• Globularity: 0.0587796
• Sterimol/B1: 2.48682
• Sterimol/B2: 3.51104
• Sterimol/B3: 5.06314
• Sterimol/B4: 7.6724
• Sterimol/L: 20.6865

Surface and Volume Properties

• Accessible surface: 672.564
• Positive charged surface: 434.112
• Negative charged surface: 238.452
• Volume: 378.125
• Hydrophobic surface: 456.757
• Hydrophilic surface: 215.807

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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