ENAMINE-ZINC03453328

MMsINC code: MMs01452138

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)CNC(=O)C1CCCCC1)C
• InChI: InChI=1/C17H25N3O4S/c1-12(13-7-9-15(10-8-13)25(18,23)24)20-16(21)11-19-17(22)14-5-3-2-4-6-14/h7-10,12,14H,2-6,11H2,1H3,(H,19,22)(H,20,21)(H2,18,23,24)/t12-/m1/s1

Potential Energy
Epot(MMFF94)=23.3587 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.47 g/mol
• logS: -4.11192
• SlogP: 1.3032
• Reactive groups: 0

Topological Properties

• Globularity: 0.0335781
• Sterimol/B1: 2.21719
• Sterimol/B2: 2.52607
• Sterimol/B3: 4.21457
• Sterimol/B4: 7.06234
• Sterimol/L: 20.4445

Surface and Volume Properties

• Accessible surface: 644.592
• Positive charged surface: 414.064
• Negative charged surface: 230.529
• Volume: 338.875
• Hydrophobic surface: 412.021
• Hydrophilic surface: 232.571

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