IFLAB-ZINC04139200

MMsINC code: MMs02021459

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₃S
• SMILES: s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(cc1)C)C
• InChI: InChI=1/C21H27N3O3S/c1-15-5-7-17(8-6-15)14-22-20(25)21(26)23-16(2)19(18-4-3-13-28-18)24-9-11-27-12-10-24/h3-8,13,16,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t16-,19-/m0/s1

Potential Energy
Epot(MMFF94)=105.735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.531 g/mol
• logS: -4.26865
• SlogP: 2.61282
• Reactive groups: 0

Topological Properties

• Globularity: 0.0756517
• Sterimol/B1: 3.64785
• Sterimol/B2: 5.0742
• Sterimol/B3: 5.38841
• Sterimol/B4: 5.69874
• Sterimol/L: 18.2976

Surface and Volume Properties

• Accessible surface: 679.27
• Positive charged surface: 446.029
• Negative charged surface: 233.242
• Volume: 388.125
• Hydrophobic surface: 574.152
• Hydrophilic surface: 105.118

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