IFLAB-ZINC04569672

MMsINC code: MMs02059914

• Type: Neutral
• Formula: C₁₉H₂₉N₃O₄S
• SMILES: S(=O)(=O)(N1CCCC1CNC(=O)C(=O)NCCCC)c1cc(ccc1C)C
• InChI: InChI=1/C19H29N3O4S/c1-4-5-10-20-18(23)19(24)21-13-16-7-6-11-22(16)27(25,26)17-12-14(2)8-9-15(17)3/h8-9,12,16H,4-7,10-11,13H2,1-3H3,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=71.5321 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.524 g/mol
• logS: -3.87455
• SlogP: 1.48904
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647586
• Sterimol/B1: 3.63031
• Sterimol/B2: 4.70592
• Sterimol/B3: 5.6412
• Sterimol/B4: 7.22504
• Sterimol/L: 18.0549

Surface and Volume Properties

• Accessible surface: 669.675
• Positive charged surface: 455.246
• Negative charged surface: 214.429
• Volume: 378.625
• Hydrophobic surface: 534.5
• Hydrophilic surface: 135.175

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