NCID-ZINC05521075

MMsINC code: MMs02470429

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₄S
• SMILES: S1C(C)(C)C(NC1C1NC(=O)C(NC1=O)c1ccccc1)C(O)=O
• InChI: InChI=1/C16H19N3O4S/c1-16(2)11(15(22)23)19-14(24-16)10-13(21)17-9(12(20)18-10)8-6-4-3-5-7-8/h3-7,9-11,14,19H,1-2H3,(H,17,21)(H,18,20)(H,22,23)/t9-,10+,11+,14+/m1/s1

Potential Energy
Epot(MMFF94)=145.726 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 349.411 g/mol
• logS: -3.29107
• SlogP: 0.3321
• Reactive groups: 0

Topological Properties

• Globularity: 0.148073
• Sterimol/B1: 3.21452
• Sterimol/B2: 3.6189
• Sterimol/B3: 4.60152
• Sterimol/B4: 6.38801
• Sterimol/L: 13.7602

Surface and Volume Properties

• Accessible surface: 537.535
• Positive charged surface: 304.704
• Negative charged surface: 232.831
• Volume: 306.25
• Hydrophobic surface: 268.953
• Hydrophilic surface: 268.582

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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