IFLAB-ZINC05258982

MMsINC code: MMs02087987

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₃S
• SMILES: S=C(Nc1cc(NC(=O)CC(NCC(C)C)C(O)=O)ccc1)NCC=C
• InChI: InChI=1/C18H26N4O3S/c1-4-8-19-18(26)22-14-7-5-6-13(9-14)21-16(23)10-15(17(24)25)20-11-12(2)3/h4-7,9,12,15,20H,1,8,10-11H2,2-3H3,(H,21,23)(H,24,25)(H2,19,22,26)/t15-/m0/s1

Potential Energy
Epot(MMFF94)=91.0587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.497 g/mol
• logS: -3.7186
• SlogP: 2.1864
• Reactive groups: 0

Topological Properties

• Globularity: 0.0910152
• Sterimol/B1: 2.0903
• Sterimol/B2: 3.43534
• Sterimol/B3: 5.19437
• Sterimol/B4: 9.81809
• Sterimol/L: 16.8338

Surface and Volume Properties

• Accessible surface: 698.968
• Positive charged surface: 451.416
• Negative charged surface: 247.552
• Volume: 365.875
• Hydrophobic surface: 388.297
• Hydrophilic surface: 310.671

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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