AURORAFEINCHEMIE-ZINC03407207

MMsINC code: MMs00456209

• Type: Neutral
• Formula: C₂₁H₂₅N₃O₄S
• SMILES: S(=O)(=O)(NC(C(=O)NC1CCCc2c1cccc2)C)c1ccc(NC(=O)C)cc1
• InChI: InChI=1/C21H25N3O4S/c1-14(21(26)23-20-9-5-7-16-6-3-4-8-19(16)20)24-29(27,28)18-12-10-17(11-13-18)22-15(2)25/h3-4,6,8,10-14,20,24H,5,7,9H2,1-2H3,(H,22,25)(H,23,26)/t14-,20-/m0/s1

Potential Energy
Epot(MMFF94)=68.9255 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 415.514 g/mol
• logS: -4.60085
• SlogP: 2.60107
• Reactive groups: 0

Topological Properties

• Globularity: 0.0686293
• Sterimol/B1: 2.26316
• Sterimol/B2: 3.0843
• Sterimol/B3: 5.03244
• Sterimol/B4: 8.39298
• Sterimol/L: 18.5717

Surface and Volume Properties

• Accessible surface: 679.099
• Positive charged surface: 402.094
• Negative charged surface: 277.005
• Volume: 381.875
• Hydrophobic surface: 505.495
• Hydrophilic surface: 173.604

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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