FDA-ZINC03830451

MMsINC code: MMs01726307

• Type: Neutral
• Formula: C₁₆H₁₇N₃O₇S₂
• SMILES: s1cccc1CC(=O)NC1(OC)C2SCC(COC(=O)N)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C16H17N3O7S2/c1-25-16(18-10(20)5-9-3-2-4-27-9)13(23)19-11(12(21)22)8(6-26-15(17)24)7-28-14(16)19/h2-4,14H,5-7H2,1H3,(H2,17,24)(H,18,20)(H,21,22)/t14-,16-/m0/s1

Potential Energy
Epot(MMFF94)=80.3936 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 427.458 g/mol
• logS: -3.7668
• SlogP: 0.09857
• Reactive groups: 0

Topological Properties

• Globularity: 0.117851
• Sterimol/B1: 2.51261
• Sterimol/B2: 4.13599
• Sterimol/B3: 4.28857
• Sterimol/B4: 9.97449
• Sterimol/L: 16.8835

Surface and Volume Properties

• Accessible surface: 648.163
• Positive charged surface: 390.709
• Negative charged surface: 246.071
• Volume: 348
• Hydrophobic surface: 352.431
• Hydrophilic surface: 295.732

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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