IFLAB-ZINC05258992

MMsINC code: MMs02087996

• Type: Neutral
• Formula: C₁₇H₂₄N₄O₄S
• SMILES: S=C(Nc1cc(NC(=O)CC(NCCCO)C(O)=O)ccc1)NCC=C
• InChI: InChI=1/C17H24N4O4S/c1-2-7-19-17(26)21-13-6-3-5-12(10-13)20-15(23)11-14(16(24)25)18-8-4-9-22/h2-3,5-6,10,14,18,22H,1,4,7-9,11H2,(H,20,23)(H,24,25)(H2,19,21,26)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=97.7426 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 380.469 g/mol
• logS: -2.98708
• SlogP: 0.9128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405392
• Sterimol/B1: 2.5007
• Sterimol/B2: 5.08173
• Sterimol/B3: 5.31597
• Sterimol/B4: 6.54279
• Sterimol/L: 20.7006

Surface and Volume Properties

• Accessible surface: 691.239
• Positive charged surface: 452.505
• Negative charged surface: 238.735
• Volume: 355.75
• Hydrophobic surface: 360.76
• Hydrophilic surface: 330.479

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0