ANALYTICONDISCOVERY-ZINC03838520

MMsINC code: MMs00025963

• Type: Neutral
• Formula: C₂₀H₃₄N₄O₅S
• SMILES: S(CC(=O)NC1CC(N(CC1)C(=O)C1NCCC1)C(=O)NC(C(C)C)C(OC)=O)C
• InChI: InChI=1/C20H34N4O5S/c1-12(2)17(20(28)29-3)23-18(26)15-10-13(22-16(25)11-30-4)7-9-24(15)19(27)14-6-5-8-21-14/h12-15,17,21H,5-11H2,1-4H3,(H,22,25)(H,23,26)/t13-,14+,15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=148.088 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.581 g/mol
• logS: -3.00476
• SlogP: -0.109
• Reactive groups: 0

Topological Properties

• Globularity: 0.201027
• Sterimol/B1: 2.21863
• Sterimol/B2: 2.70706
• Sterimol/B3: 6.99571
• Sterimol/B4: 10.2899
• Sterimol/L: 18.1741

Surface and Volume Properties

• Accessible surface: 743.685
• Positive charged surface: 545.099
• Negative charged surface: 198.586
• Volume: 420.125
• Hydrophobic surface: 551.4
• Hydrophilic surface: 192.285

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