IFLAB-ZINC04569701

MMsINC code: MMs02059933

• Type: Neutral
• Formula: C₁₇H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCC)c1cc(ccc1C)C
• InChI: InChI=1/C17H25N3O4S/c1-4-18-16(21)17(22)19-11-14-6-5-9-20(14)25(23,24)15-10-12(2)7-8-13(15)3/h7-8,10,14H,4-6,9,11H2,1-3H3,(H,18,21)(H,19,22)/t14-/m0/s1

Potential Energy
Epot(MMFF94)=81.0489 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 367.47 g/mol
• logS: -3.15756
• SlogP: 0.70884
• Reactive groups: 0

Topological Properties

• Globularity: 0.0888655
• Sterimol/B1: 3.98221
• Sterimol/B2: 4.35998
• Sterimol/B3: 4.89125
• Sterimol/B4: 6.72241
• Sterimol/L: 15.2315

Surface and Volume Properties

• Accessible surface: 590.677
• Positive charged surface: 394.365
• Negative charged surface: 196.312
• Volume: 337.875
• Hydrophobic surface: 460.279
• Hydrophilic surface: 130.398

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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