ENAMINE-ZINC03361705

MMsINC code: MMs01396269

• Type: Neutral
• Formula: C₁₈H₂₄N₄O₃S₂
• SMILES: s1c(nnc1SCC)NC(=O)C(NC(OCc1ccccc1)=O)C(CC)C
• InChI: InChI=1/C18H24N4O3S2/c1-4-12(3)14(15(23)20-16-21-22-18(27-16)26-5-2)19-17(24)25-11-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,19,24)(H,20,21,23)/t12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=53.2967 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 408.547 g/mol
• logS: -6.73879
• SlogP: 4.1961
• Reactive groups: 0

Topological Properties

• Globularity: 0.0473759
• Sterimol/B1: 2.09475
• Sterimol/B2: 3.25416
• Sterimol/B3: 4.46183
• Sterimol/B4: 10.5245
• Sterimol/L: 20.9363

Surface and Volume Properties

• Accessible surface: 715.884
• Positive charged surface: 413.882
• Negative charged surface: 302.002
• Volume: 374.75
• Hydrophobic surface: 484.903
• Hydrophilic surface: 230.981

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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: 1