IFLAB-ZINC05258990

MMsINC code: MMs02087994

• Type: Neutral
• Formula: C₁₈H₂₆N₄O₄S
• SMILES: S=C(Nc1cc(NC(=O)CC(NCCCOC)C(O)=O)ccc1)NCC=C
• InChI: InChI=1/C18H26N4O4S/c1-3-8-20-18(27)22-14-7-4-6-13(11-14)21-16(23)12-15(17(24)25)19-9-5-10-26-2/h3-4,6-7,11,15,19H,1,5,8-10,12H2,2H3,(H,21,23)(H,24,25)(H2,20,22,27)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=93.9164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.496 g/mol
• logS: -3.33226
• SlogP: 1.5669
• Reactive groups: 0

Topological Properties

• Globularity: 0.0370221
• Sterimol/B1: 2.23182
• Sterimol/B2: 2.84102
• Sterimol/B3: 3.82109
• Sterimol/B4: 12.8765
• Sterimol/L: 16.8705

Surface and Volume Properties

• Accessible surface: 726.743
• Positive charged surface: 498.975
• Negative charged surface: 227.769
• Volume: 374.75
• Hydrophobic surface: 431.061
• Hydrophilic surface: 295.682

Pharmacophoric Properties

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