CHEMDIV-ZINC04959277

MMsINC code: MMs00973766

• Type: Neutral
• Formula: C₂₁H₂₇N₃O₄S
• SMILES: s1cccc1C(N1CCOCC1)C(NC(=O)C(=O)NCc1ccc(OC)cc1)C
• InChI: InChI=1/C21H27N3O4S/c1-15(19(18-4-3-13-29-18)24-9-11-28-12-10-24)23-21(26)20(25)22-14-16-5-7-17(27-2)8-6-16/h3-8,13,15,19H,9-12,14H2,1-2H3,(H,22,25)(H,23,26)/t15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=115.972 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.53 g/mol
• logS: -3.84511
• SlogP: 2.313
• Reactive groups: 0

Topological Properties

• Globularity: 0.0713644
• Sterimol/B1: 2.24018
• Sterimol/B2: 3.46479
• Sterimol/B3: 6.50714
• Sterimol/B4: 7.70399
• Sterimol/L: 19.0126

Surface and Volume Properties

• Accessible surface: 700.557
• Positive charged surface: 482.676
• Negative charged surface: 217.88
• Volume: 396.75
• Hydrophobic surface: 580.48
• Hydrophilic surface: 120.077

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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