AURORAFEINCHEMIE-ZINC04085174

MMsINC code: MMs00468011

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₄S
• SMILES: S1C2N(C(C(=O)NC(C(=O)NC(CO)C)C)C1(C)C)C(=O)c1c2cccc1
• InChI: InChI=1/C19H25N3O4S/c1-10(9-23)20-15(24)11(2)21-16(25)14-19(3,4)27-18-13-8-6-5-7-12(13)17(26)22(14)18/h5-8,10-11,14,18,23H,9H2,1-4H3,(H,20,24)(H,21,25)/t10-,11-,14+,18+/m0/s1

Potential Energy
Epot(MMFF94)=120.276 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 391.492 g/mol
• logS: -4.02031
• SlogP: 1.1322
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541275
• Sterimol/B1: 2.33099
• Sterimol/B2: 4.53755
• Sterimol/B3: 5.06253
• Sterimol/B4: 5.83433
• Sterimol/L: 18.8398

Surface and Volume Properties

• Accessible surface: 641.9
• Positive charged surface: 405.759
• Negative charged surface: 236.141
• Volume: 366.25
• Hydrophobic surface: 415.867
• Hydrophilic surface: 226.033

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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