NIH-ZINC04301930

MMsINC code: MMs02534040

• Type: Neutral
• Formula: C₂₁H₃₁N₃O₆S
• SMILES: S(=O)(=O)(NC(C(CC)C)C(=O)N1CCC(CC1)C(=O)NCC(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C21H31N3O6S/c1-4-15(3)19(23-31(29,30)17-7-5-14(2)6-8-17)21(28)24-11-9-16(10-12-24)20(27)22-13-18(25)26/h5-8,15-16,19,23H,4,9-13H2,1-3H3,(H,22,27)(H,25,26)/t15-,19+/m1/s1

Potential Energy
Epot(MMFF94)=56.0797 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 453.56 g/mol
• logS: -3.4866
• SlogP: 1.12742
• Reactive groups: 0

Topological Properties

• Globularity: 0.156273
• Sterimol/B1: 2.26602
• Sterimol/B2: 3.10412
• Sterimol/B3: 6.65799
• Sterimol/B4: 9.60089
• Sterimol/L: 17.4303

Surface and Volume Properties

• Accessible surface: 697.599
• Positive charged surface: 440.973
• Negative charged surface: 256.625
• Volume: 416.875
• Hydrophobic surface: 440.952
• Hydrophilic surface: 256.647

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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: 0