PUBCHEM-ZINC04215810

MMsINC code: MMs03102218

• Type: Neutral
• Formula: C₁₆H₂₁N₃O₄S
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)C=1CC=CCC=1
• InChI: InChI=1/C16H21N3O4S/c1-16(2)11(15(22)23)19-13(21)10(14(19)24-16)18-12(20)9(17)8-6-4-3-5-7-8/h3-4,7,9-11,14H,5-6,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11+,14-/m1/s1

Potential Energy
Epot(MMFF94)=135.044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.427 g/mol
• logS: -2.58896
• SlogP: 0.2218
• Reactive groups: 0

Topological Properties

• Globularity: 0.130327
• Sterimol/B1: 3.02231
• Sterimol/B2: 3.15329
• Sterimol/B3: 4.62135
• Sterimol/B4: 6.58321
• Sterimol/L: 14.1392

Surface and Volume Properties

• Accessible surface: 564.707
• Positive charged surface: 329.138
• Negative charged surface: 201.398
• Volume: 317.375
• Hydrophobic surface: 265.239
• Hydrophilic surface: 299.468

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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