AURORAFEINCHEMIE-ZINC05180261

MMsINC code: MMs00472677

• Type: Neutral
• Formula: C₁₂H₁₇N₃O₅S₂
• SMILES: S(=O)(=O)(N)c1ccc(NC(=O)NC(CCSC)C(O)=O)cc1
• InChI: InChI=1/C12H17N3O5S2/c1-21-7-6-10(11(16)17)15-12(18)14-8-2-4-9(5-3-8)22(13,19)20/h2-5,10H,6-7H2,1H3,(H,16,17)(H2,13,19,20)(H2,14,15,18)/t10-/m0/s1

Potential Energy
Epot(MMFF94)=16.7575 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 347.416 g/mol
• logS: -2.84429
• SlogP: 0.6618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438828
• Sterimol/B1: 1.99537
• Sterimol/B2: 3.39434
• Sterimol/B3: 3.70159
• Sterimol/B4: 8.9661
• Sterimol/L: 17.4354

Surface and Volume Properties

• Accessible surface: 581.429
• Positive charged surface: 322.29
• Negative charged surface: 259.139
• Volume: 288.75
• Hydrophobic surface: 274.067
• Hydrophilic surface: 307.362

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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