NCID-ZINC05396004

MMsINC code: MMs02459371

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₆S
• SMILES: S(Cc1ccccc1)CC(NC(=O)CCC)C(=O)NC(CCC(OC)=O)C(OC)=O
• InChI: InChI=1/C21H30N2O6S/c1-4-8-18(24)22-17(14-30-13-15-9-6-5-7-10-15)20(26)23-16(21(27)29-3)11-12-19(25)28-2/h5-7,9-10,16-17H,4,8,11-14H2,1-3H3,(H,22,24)(H,23,26)/t16-,17+/m1/s1

Potential Energy
Epot(MMFF94)=94.4268 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 438.545 g/mol
• logS: -4.31984
• SlogP: 2.0821
• Reactive groups: 1

Topological Properties

• Globularity: 0.0984249
• Sterimol/B1: 2.2614
• Sterimol/B2: 2.5112
• Sterimol/B3: 5.8353
• Sterimol/B4: 12.824
• Sterimol/L: 18.0141

Surface and Volume Properties

• Accessible surface: 798.684
• Positive charged surface: 568.845
• Negative charged surface: 229.839
• Volume: 420.375
• Hydrophobic surface: 618.785
• Hydrophilic surface: 179.899

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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