PUBCHEM-ZINC06591289

MMsINC code: MMs03810305

• Type: Neutral
• Formula: C₁₆H₂₀N₂O₄S
• SMILES: S1C(C)(C)C(NC1C(NC(=O)Cc1ccccc1)C=O)C(O)=O
• InChI: InChI=1/C16H20N2O4S/c1-16(2)13(15(21)22)18-14(23-16)11(9-19)17-12(20)8-10-6-4-3-5-7-10/h3-7,9,11,13-14,18H,8H2,1-2H3,(H,17,20)(H,21,22)/t11-,13-,14+/m1/s1

Potential Energy
Epot(MMFF94)=104.402 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 336.412 g/mol
• logS: -3.06368
• SlogP: 0.80707
• Reactive groups: 1

Topological Properties

• Globularity: 0.0582846
• Sterimol/B1: 2.78026
• Sterimol/B2: 3.41367
• Sterimol/B3: 3.66245
• Sterimol/B4: 5.78871
• Sterimol/L: 17.0095

Surface and Volume Properties

• Accessible surface: 573.67
• Positive charged surface: 342.759
• Negative charged surface: 230.911
• Volume: 309.125
• Hydrophobic surface: 349.987
• Hydrophilic surface: 223.683

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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