MICROSOURCE-ZINC03874399

MMsINC code: MMs02188257

• Type: Neutral
• Formula: C₁₅H₂₀N₂O₄S
• SMILES: S(CCC(NC=O)C(=O)NC(Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=75.3518 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.401 g/mol
• logS: -2.85082
• SlogP: 0.66617
• Reactive groups: 0

Topological Properties

• Globularity: 0.129588
• Sterimol/B1: 2.84695
• Sterimol/B2: 4.4753
• Sterimol/B3: 4.83157
• Sterimol/B4: 6.68623
• Sterimol/L: 13.7629

Surface and Volume Properties

• Accessible surface: 567.362
• Positive charged surface: 348.896
• Negative charged surface: 218.466
• Volume: 304.375
• Hydrophobic surface: 353.503
• Hydrophilic surface: 213.859

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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