ASINEX-ZINC01744931

MMsINC code: MMs00256091

• Type: Neutral
• Formula: C₁₅H₂₁N₃O₄S
• SMILES: S(CCC(NC(=O)CNC(=O)c1cccnc1)C(OCC)=O)C
• InChI: InChI=1/C15H21N3O4S/c1-3-22-15(21)12(6-8-23-2)18-13(19)10-17-14(20)11-5-4-7-16-9-11/h4-5,7,9,12H,3,6,8,10H2,1-2H3,(H,17,20)(H,18,19)/t12-/m0/s1

Potential Energy
Epot(MMFF94)=67.7715 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.416 g/mol
• logS: -2.37447
• SlogP: 0.6124
• Reactive groups: 0

Topological Properties

• Globularity: 0.051823
• Sterimol/B1: 2.49905
• Sterimol/B2: 3.11587
• Sterimol/B3: 4.00721
• Sterimol/B4: 11.1722
• Sterimol/L: 17.3711

Surface and Volume Properties

• Accessible surface: 640.683
• Positive charged surface: 428.317
• Negative charged surface: 212.366
• Volume: 317.625
• Hydrophobic surface: 449.227
• Hydrophilic surface: 191.456

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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