ANALYTICONDISCOVERY-ZINC03841718

MMsINC code: MMs00028454

• Type: Neutral
• Formula: C₂₂H₂₉N₃O₆S
• SMILES: S=C(NC1C2OCC(OC(=O)NC3CCCCC3)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C22H29N3O6S/c1-28-20(26)13-6-5-9-15(10-13)23-21(32)25-16-11-29-19-17(12-30-18(16)19)31-22(27)24-14-7-3-2-4-8-14/h5-6,9-10,14,16-19H,2-4,7-8,11-12H2,1H3,(H,24,27)(H2,23,25,32)/t16-,17+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=116.687 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 463.555 g/mol
• logS: -5.33005
• SlogP: 2.3533
• Reactive groups: 0

Topological Properties

• Globularity: 0.0234071
• Sterimol/B1: 2.04348
• Sterimol/B2: 3.23456
• Sterimol/B3: 4.02647
• Sterimol/B4: 8.41048
• Sterimol/L: 24.2562

Surface and Volume Properties

• Accessible surface: 775.422
• Positive charged surface: 570.701
• Negative charged surface: 204.72
• Volume: 424.75
• Hydrophobic surface: 580.885
• Hydrophilic surface: 194.537

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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