ANALYTICONDISCOVERY-ZINC04222839

MMsINC code: MMs00031340

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₆S
• SMILES: S(=O)(=O)(NC1C2OCC(OC(=O)NC3CCCCC3)C2OC1)c1ccccc1C#N
• InChI: InChI=1/C20H25N3O6S/c21-10-13-6-4-5-9-17(13)30(25,26)23-15-11-27-19-16(12-28-18(15)19)29-20(24)22-14-7-2-1-3-8-14/h4-6,9,14-16,18-19,23H,1-3,7-8,11-12H2,(H,22,24)/t15-,16+,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=45.9625 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.501 g/mol
• logS: -3.87728
• SlogP: 1.43028
• Reactive groups: 0

Topological Properties

• Globularity: 0.0500861
• Sterimol/B1: 2.52983
• Sterimol/B2: 3.68953
• Sterimol/B3: 5.26929
• Sterimol/B4: 7.39761
• Sterimol/L: 19.1976

Surface and Volume Properties

• Accessible surface: 693.027
• Positive charged surface: 461.572
• Negative charged surface: 231.456
• Volume: 385
• Hydrophobic surface: 495.689
• Hydrophilic surface: 197.338

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 1