PUBCHEM-ZINC03805469

MMsINC code: MMs03076822

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₄S
• SMILES: SC(Cc1ccccc1)C(=O)NC1CCCC(N(CC(O)=O)C1=O)(C)C
• InChI: InChI=1/C19H26N2O4S/c1-19(2)10-6-9-14(18(25)21(19)12-16(22)23)20-17(24)15(26)11-13-7-4-3-5-8-13/h3-5,7-8,14-15,26H,6,9-12H2,1-2H3,(H,20,24)(H,22,23)/t14-,15+/m0/s1

Potential Energy
Epot(MMFF94)=156.143 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.493 g/mol
• logS: -4.05193
• SlogP: 1.88797
• Reactive groups: 1

Topological Properties

• Globularity: 0.0497312
• Sterimol/B1: 2.48942
• Sterimol/B2: 3.36505
• Sterimol/B3: 4.41761
• Sterimol/B4: 7.32391
• Sterimol/L: 17.5196

Surface and Volume Properties

• Accessible surface: 619.43
• Positive charged surface: 374.378
• Negative charged surface: 245.053
• Volume: 354.5
• Hydrophobic surface: 416.761
• Hydrophilic surface: 202.669

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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