ANALYTICONDISCOVERY-ZINC05413930

MMsINC code: MMs00036851

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₅S
• SMILES: S(CC(=O)NC1C2OCC(Nc3nc(ccn3)-c3ccccc3)C2OC1)CC(O)=O
• InChI: InChI=1/C20H22N4O5S/c25-16(10-30-11-17(26)27)22-14-8-28-19-15(9-29-18(14)19)24-20-21-7-6-13(23-20)12-4-2-1-3-5-12/h1-7,14-15,18-19H,8-11H2,(H,22,25)(H,26,27)(H,21,23,24)/t14-,15-,18+,19+/m0/s1

Potential Energy
Epot(MMFF94)=99.8684 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.485 g/mol
• logS: -4.82437
• SlogP: 1.0243
• Reactive groups: 0

Topological Properties

• Globularity: 0.0171014
• Sterimol/B1: 2.9907
• Sterimol/B2: 3.63012
• Sterimol/B3: 3.65281
• Sterimol/B4: 7.59625
• Sterimol/L: 25.0732

Surface and Volume Properties

• Accessible surface: 727.082
• Positive charged surface: 483.226
• Negative charged surface: 238.32
• Volume: 383.125
• Hydrophobic surface: 483.653
• Hydrophilic surface: 243.429

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• 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