ANALYTICONDISCOVERY-ZINC03838743

MMsINC code: MMs00026149

• Type: Neutral
• Formula: C₁₄H₁₉N₃O₆S
• SMILES: s1cccc1C(=O)NC1CC(O)(CC(O)C1O)C(=O)NCC(=O)N
• InChI: InChI=1/C14H19N3O6S/c15-10(19)6-16-13(22)14(23)4-7(11(20)8(18)5-14)17-12(21)9-2-1-3-24-9/h1-3,7-8,11,18,20,23H,4-6H2,(H2,15,19)(H,16,22)(H,17,21)/t7-,8+,11+,14-/m0/s1

Potential Energy
Epot(MMFF94)=74.2348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 357.387 g/mol
• logS: -1.73357
• SlogP: -2.3053
• Reactive groups: 0

Topological Properties

• Globularity: 0.048117
• Sterimol/B1: 2.87409
• Sterimol/B2: 2.91283
• Sterimol/B3: 3.617
• Sterimol/B4: 6.91
• Sterimol/L: 18.7809

Surface and Volume Properties

• Accessible surface: 584.627
• Positive charged surface: 351.642
• Negative charged surface: 232.985
• Volume: 303
• Hydrophobic surface: 295.531
• Hydrophilic surface: 289.096

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0