AURORAFEINCHEMIE-ZINC02223446

MMsINC code: MMs00452119

• Type: Neutral
• Formula: C₁₆H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)NC(CC(C)C)C(OC)=O
• InChI: InChI=1/C16H25N3O5S/c1-11(2)10-14(15(20)24-3)19-16(21)18-9-8-12-4-6-13(7-5-12)25(17,22)23/h4-7,11,14H,8-10H2,1-3H3,(H2,17,22,23)(H2,18,19,21)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=12.5359 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.458 g/mol
• logS: -3.6279
• SlogP: 0.76337
• Reactive groups: 1

Topological Properties

• Globularity: 0.0421995
• Sterimol/B1: 2.53686
• Sterimol/B2: 2.99755
• Sterimol/B3: 4.61908
• Sterimol/B4: 8.58531
• Sterimol/L: 19.3117

Surface and Volume Properties

• Accessible surface: 671.875
• Positive charged surface: 438.115
• Negative charged surface: 233.761
• Volume: 340.25
• Hydrophobic surface: 411.154
• Hydrophilic surface: 260.721

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