IFLAB-ZINC04569460

MMsINC code: MMs02059800

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S₂
• SMILES: s1cccc1S(=O)(=O)N1CCCC1CNC(=O)C(=O)NCc1ccc(cc1)C
• InChI: InChI=1/C19H23N3O4S2/c1-14-6-8-15(9-7-14)12-20-18(23)19(24)21-13-16-4-2-10-22(16)28(25,26)17-5-3-11-27-17/h3,5-9,11,16H,2,4,10,12-13H2,1H3,(H,20,23)(H,21,24)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=69.6514 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 421.542 g/mol
• logS: -4.40279
• SlogP: 1.90862
• Reactive groups: 0

Topological Properties

• Globularity: 0.0421543
• Sterimol/B1: 3.3588
• Sterimol/B2: 4.07983
• Sterimol/B3: 4.95961
• Sterimol/B4: 6.16448
• Sterimol/L: 21.8443

Surface and Volume Properties

• Accessible surface: 700.868
• Positive charged surface: 398.283
• Negative charged surface: 302.585
• Volume: 380.5
• Hydrophobic surface: 547.813
• Hydrophilic surface: 153.055

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