AURORAFEINCHEMIE-ZINC03339291

MMsINC code: MMs00456016

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(NC(=O)c1ccccc1)C(C)C
• InChI: InChI=1/C20H25N3O4S/c1-14(2)18(23-19(24)16-6-4-3-5-7-16)20(25)22-13-12-15-8-10-17(11-9-15)28(21,26)27/h3-11,14,18H,12-13H2,1-2H3,(H,22,25)(H,23,24)(H2,21,26,27)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=59.8872 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.503 g/mol
• logS: -4.49031
• SlogP: 1.44727
• Reactive groups: 0

Topological Properties

• Globularity: 0.0453378
• Sterimol/B1: 2.47591
• Sterimol/B2: 3.42981
• Sterimol/B3: 4.03743
• Sterimol/B4: 7.74203
• Sterimol/L: 21.7001

Surface and Volume Properties

• Accessible surface: 692.342
• Positive charged surface: 393.232
• Negative charged surface: 299.11
• Volume: 375
• Hydrophobic surface: 463.922
• Hydrophilic surface: 228.42

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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