NCID-ZINC01711025

MMsINC code: MMs02338174

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₆S
• SMILES: S(OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O)(O)(=O)=O
• InChI: InChI=1/C21H26N2O6S/c1-28-21(24)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)29-30(25,26)27/h2-5,12,15,17-19,22H,6-11H2,1H3,(H,25,26,27)/t12-,15+,17-,18+,19-/m1/s1

Potential Energy
Epot(MMFF94)=63.5384 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 434.513 g/mol
• logS: -3.37843
• SlogP: 2.00397
• Reactive groups: 0

Topological Properties

• Globularity: 0.0664196
• Sterimol/B1: 1.969
• Sterimol/B2: 2.43219
• Sterimol/B3: 4.62517
• Sterimol/B4: 8.88437
• Sterimol/L: 17.4394

Surface and Volume Properties

• Accessible surface: 625.771
• Positive charged surface: 417.734
• Negative charged surface: 202.002
• Volume: 378.125
• Hydrophobic surface: 476.999
• Hydrophilic surface: 148.772

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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