NCID-ZINC05396002

MMsINC code: MMs02459370

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=91.8782 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: 0.172386
• Sterimol/B1: 2.27165
• Sterimol/B2: 3.98899
• Sterimol/B3: 7.68968
• Sterimol/B4: 12.4342
• Sterimol/L: 19.3531

Surface and Volume Properties

• Accessible surface: 802.522
• Positive charged surface: 579.352
• Negative charged surface: 223.17
• Volume: 421.125
• Hydrophobic surface: 628.068
• Hydrophilic surface: 174.454

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