PUBCHEM-ZINC02983290

MMsINC code: MMs02974260

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₄S
• SMILES: S(CCC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(O)=O)C
• InChI: InChI=1/C16H22N2O4S/c1-11(19)17-14(10-12-6-4-3-5-7-12)15(20)18-13(16(21)22)8-9-23-2/h3-7,13-14H,8-10H2,1-2H3,(H,17,19)(H,18,20)(H,21,22)/t13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=77.4047 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.428 g/mol
• logS: -2.9619
• SlogP: 1.05627
• Reactive groups: 0

Topological Properties

• Globularity: 0.12828
• Sterimol/B1: 2.38893
• Sterimol/B2: 2.54528
• Sterimol/B3: 5.25873
• Sterimol/B4: 8.75782
• Sterimol/L: 14.4164

Surface and Volume Properties

• Accessible surface: 603.679
• Positive charged surface: 350.741
• Negative charged surface: 252.938
• Volume: 319
• Hydrophobic surface: 416.651
• Hydrophilic surface: 187.028

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