PUBCHEM-ZINC06494298

MMsINC code: MMs03767167

• Type: Neutral
• Formula: C₁₂H₁₉N₃O₅S
• SMILES: S(CC\N=C\N)C1CC(N=C1C(O)=O)C(C(O)C)C(O)=O
• InChI: InChI=1/C12H19N3O5S/c1-6(16)9(11(17)18)7-4-8(10(15-7)12(19)20)21-3-2-14-5-13/h5-9,16H,2-4H2,1H3,(H2,13,14)(H,17,18)(H,19,20)/t6-,7-,8-,9-/m1/s1

Potential Energy
Epot(MMFF94)=3.10488e+08 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 317.366 g/mol
• logS: -1.50159
• SlogP: -0.5453
• Reactive groups: 0

Topological Properties

• Globularity: 0.0573074
• Sterimol/B1: 2.50385
• Sterimol/B2: 2.51054
• Sterimol/B3: 3.77355
• Sterimol/B4: 9.66769
• Sterimol/L: 15.5637

Surface and Volume Properties

• Accessible surface: 557.859
• Positive charged surface: 390.35
• Negative charged surface: 167.51
• Volume: 280
• Hydrophobic surface: 199.304
• Hydrophilic surface: 358.555

Pharmacophoric Properties

• Hydrogen bond donors: 6
• 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