ANALYTICONDISCOVERY-ZINC04221778

MMsINC code: MMs00030153

• Type: Neutral
• Formula: C₁₈H₂₃N₃O₇S
• SMILES: S(=O)(=O)(CC(=O)NC1C=C(CC(O)C1O)C(=O)NC(C(=O)N)C)c1ccccc1
• InChI: InChI=1/C18H23N3O7S/c1-10(17(19)25)20-18(26)11-7-13(16(24)14(22)8-11)21-15(23)9-29(27,28)12-5-3-2-4-6-12/h2-7,10,13-14,16,22,24H,8-9H2,1H3,(H2,19,25)(H,20,26)(H,21,23)/t10-,13-,14-,16-/m1/s1

Potential Energy
Epot(MMFF94)=64.0529 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.462 g/mol
• logS: -2.61757
• SlogP: -2.013
• Reactive groups: 0

Topological Properties

• Globularity: 0.0551478
• Sterimol/B1: 2.33163
• Sterimol/B2: 3.47212
• Sterimol/B3: 4.56238
• Sterimol/B4: 9.0387
• Sterimol/L: 19.8999

Surface and Volume Properties

• Accessible surface: 688.925
• Positive charged surface: 408.687
• Negative charged surface: 280.238
• Volume: 367.125
• Hydrophobic surface: 352.569
• Hydrophilic surface: 336.356

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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