IFLAB-ZINC04554159

MMsINC code: MMs02059016

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N1CCCCC1CCNC(=O)C(=O)NC1CC1)c1ccc(cc1)C
• InChI: InChI=1/C19H27N3O4S/c1-14-5-9-17(10-6-14)27(25,26)22-13-3-2-4-16(22)11-12-20-18(23)19(24)21-15-7-8-15/h5-6,9-10,15-16H,2-4,7-8,11-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=90.5659 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.508 g/mol
• logS: -3.6258
• SlogP: 1.32312
• Reactive groups: 0

Topological Properties

• Globularity: 0.07867
• Sterimol/B1: 2.32589
• Sterimol/B2: 3.09508
• Sterimol/B3: 5.60272
• Sterimol/B4: 10.1534
• Sterimol/L: 16.9873

Surface and Volume Properties

• Accessible surface: 659.994
• Positive charged surface: 423.074
• Negative charged surface: 236.92
• Volume: 368.125
• Hydrophobic surface: 464.429
• Hydrophilic surface: 195.565

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