ENAMINE-ZINC06865424

MMsINC code: MMs01707734

• Type: Neutral
• Formula: C₂₀H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N)c1cc(NC(=O)CNC(=O)CC23CC4CC(C2)CC(C3)C4)ccc1
• InChI: InChI=1/C20H27N3O4S/c21-28(26,27)17-3-1-2-16(7-17)23-19(25)12-22-18(24)11-20-8-13-4-14(9-20)6-15(5-13)10-20/h1-3,7,13-15H,4-6,8-12H2,(H,22,24)(H,23,25)(H2,21,26,27)/t13-,14+,15-,20-

Potential Energy
Epot(MMFF94)=69.0383 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.519 g/mol
• logS: -6.52614
• SlogP: 1.9952
• Reactive groups: 0

Topological Properties

• Globularity: 0.0414137
• Sterimol/B1: 2.55362
• Sterimol/B2: 3.85137
• Sterimol/B3: 3.92993
• Sterimol/B4: 6.29347
• Sterimol/L: 20.3576

Surface and Volume Properties

• Accessible surface: 657.951
• Positive charged surface: 450.579
• Negative charged surface: 207.371
• Volume: 367.375
• Hydrophobic surface: 447.805
• Hydrophilic surface: 210.146

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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