ANALYTICONDISCOVERY-ZINC04221807

MMsINC code: MMs00030185

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₈S
• SMILES: S(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(Cc1ccc(OC)cc1)C(=O)N)CC(O)=O
• InChI: InChI=1/C21H27N3O8S/c1-32-13-4-2-11(3-5-13)6-15(20(22)30)24-21(31)12-7-14(19(29)16(25)8-12)23-17(26)9-33-10-18(27)28/h2-5,7,14-16,19,25,29H,6,8-10H2,1H3,(H2,22,30)(H,23,26)(H,24,31)(H,27,28)/t14-,15+,16-,19-/m1/s1

Potential Energy
Epot(MMFF94)=112.653 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 481.526 g/mol
• logS: -3.2228
• SlogP: -1.43773
• Reactive groups: 0

Topological Properties

• Globularity: 0.0919065
• Sterimol/B1: 2.25099
• Sterimol/B2: 3.87285
• Sterimol/B3: 7.53174
• Sterimol/B4: 8.73551
• Sterimol/L: 21.8779

Surface and Volume Properties

• Accessible surface: 778.576
• Positive charged surface: 508.185
• Negative charged surface: 270.39
• Volume: 425.625
• Hydrophobic surface: 384.854
• Hydrophilic surface: 393.722

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0