IFLAB-ZINC04583603

MMsINC code: MMs02061502

• Type: Neutral
• Formula: C₁₇H₁₉N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1cc(ccc1)C
• InChI: InChI=1/C17H19N3O4S/c1-12-3-2-4-14(11-12)20-17(22)16(21)19-10-9-13-5-7-15(8-6-13)25(18,23)24/h2-8,11H,9-10H2,1H3,(H,19,21)(H,20,22)(H2,18,23,24)

Potential Energy
Epot(MMFF94)=58.5279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.422 g/mol
• logS: -4.28944
• SlogP: 0.93979
• Reactive groups: 0

Topological Properties

• Globularity: 0.0213624
• Sterimol/B1: 2.53316
• Sterimol/B2: 3.42717
• Sterimol/B3: 3.83119
• Sterimol/B4: 5.76941
• Sterimol/L: 21.8162

Surface and Volume Properties

• Accessible surface: 630.76
• Positive charged surface: 358.274
• Negative charged surface: 272.486
• Volume: 322.875
• Hydrophobic surface: 398.534
• Hydrophilic surface: 232.226

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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