FDA-ZINC02009222

MMsINC code: MMs01725737

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₅S
• SMILES: S1C2N(C(=O)C2NC(=O)C(N)c2ccc(O)cc2)C(C(O)=O)=C(C1)\C=C\C
• InChI: InChI=1/C18H19N3O5S/c1-2-3-10-8-27-17-13(16(24)21(17)14(10)18(25)26)20-15(23)12(19)9-4-6-11(22)7-5-9/h2-7,12-13,17,22H,8,19H2,1H3,(H,20,23)(H,25,26)/b3-2+/t12-,13-,17+/m1/s1

Potential Energy
Epot(MMFF94)=131.517 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.432 g/mol
• logS: -3.81417
• SlogP: 0.8022
• Reactive groups: 0

Topological Properties

• Globularity: 0.0461504
• Sterimol/B1: 3.54279
• Sterimol/B2: 3.94566
• Sterimol/B3: 4.01941
• Sterimol/B4: 6.32884
• Sterimol/L: 17.3452

Surface and Volume Properties

• Accessible surface: 630.537
• Positive charged surface: 355.46
• Negative charged surface: 249.768
• Volume: 343.25
• Hydrophobic surface: 322.266
• Hydrophilic surface: 308.271

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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