ASINEX-ZINC01771191

MMsINC code: MMs00256634

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

Potential Energy
Epot(MMFF94)=70.8831 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 339.416 g/mol
• logS: -2.37447
• SlogP: 0.6124
• Reactive groups: 1

Topological Properties

• Globularity: 0.0294467
• Sterimol/B1: 3.18861
• Sterimol/B2: 3.23456
• Sterimol/B3: 4.22058
• Sterimol/B4: 7.72459
• Sterimol/L: 19.1839

Surface and Volume Properties

• Accessible surface: 633.722
• Positive charged surface: 422.884
• Negative charged surface: 210.837
• Volume: 317.75
• Hydrophobic surface: 440.602
• Hydrophilic surface: 193.12

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