CHEMDIV-ZINC04043698

MMsINC code: MMs00924117

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄S
• SMILES: S(CCC(NC(=O)c1ccccc1NC(=O)c1ccccc1)C(O)=O)C
• InChI: InChI=1/C19H20N2O4S/c1-26-12-11-16(19(24)25)21-18(23)14-9-5-6-10-15(14)20-17(22)13-7-3-2-4-8-13/h2-10,16H,11-12H2,1H3,(H,20,22)(H,21,23)(H,24,25)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=94.4187 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 372.445 g/mol
• logS: -4.69049
• SlogP: 2.875
• Reactive groups: 0

Topological Properties

• Globularity: 0.128531
• Sterimol/B1: 2.16555
• Sterimol/B2: 4.51269
• Sterimol/B3: 7.17568
• Sterimol/B4: 7.29491
• Sterimol/L: 17.7137

Surface and Volume Properties

• Accessible surface: 646.785
• Positive charged surface: 360.338
• Negative charged surface: 286.447
• Volume: 345.875
• Hydrophobic surface: 471.372
• Hydrophilic surface: 175.413

Pharmacophoric Properties

• Hydrogen bond donors: 4
• 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