PUBCHEM-ZINC06066967

MMsINC code: MMs03519871

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₄S
• SMILES: S(C=1C(C2N(C(=O)C2C(O)C)C=1C(O)=O)C)C1CCN(C1)C(=N)C
• InChI: InChI=1/C16H23N3O4S/c1-7-12-11(8(2)20)15(21)19(12)13(16(22)23)14(7)24-10-4-5-18(6-10)9(3)17/h7-8,10-12,17,20H,4-6H2,1-3H3,(H,22,23)/b17-9-/t7-,8+,10+,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=144.218 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 353.443 g/mol
• logS: -2.16959
• SlogP: 0.94477
• Reactive groups: 1

Topological Properties

• Globularity: 0.189787
• Sterimol/B1: 2.05514
• Sterimol/B2: 5.34592
• Sterimol/B3: 5.43481
• Sterimol/B4: 6.70607
• Sterimol/L: 14.2425

Surface and Volume Properties

• Accessible surface: 555.611
• Positive charged surface: 340.733
• Negative charged surface: 182.954
• Volume: 322.5
• Hydrophobic surface: 294.481
• Hydrophilic surface: 261.13

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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