IFLAB-ZINC04569475

MMsINC code: MMs02059811

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)Nc1cc(cc(c1)C)C
• InChI: InChI=1/C19H23N3O4S2/c1-13-9-14(2)11-15(10-13)21-19(24)18(23)20-12-16-5-3-7-22(16)28(25,26)17-6-4-8-27-17/h4,6,8-11,16H,3,5,7,12H2,1-2H3,(H,20,23)(H,21,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=87.8451 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.93267
• SlogP: 2.27294
• Reactive groups: 0

Topological Properties

• Globularity: 0.0342511
• Sterimol/B1: 3.61555
• Sterimol/B2: 3.86878
• Sterimol/B3: 3.98585
• Sterimol/B4: 7.44547
• Sterimol/L: 18.1934

Surface and Volume Properties

• Accessible surface: 682.813
• Positive charged surface: 395.653
• Negative charged surface: 287.16
• Volume: 376.875
• Hydrophobic surface: 538.125
• Hydrophilic surface: 144.688

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