CHEMDIV-ZINC04933552

MMsINC code: MMs00970372

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCCCC1C)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C19H27N3O4S/c1-13-5-3-4-6-16(13)20-19(24)12-22(2)27(25,26)15-8-9-17-14(11-15)7-10-18(23)21-17/h8-9,11,13,16H,3-7,10,12H2,1-2H3,(H,20,24)(H,21,23)/t13-,16+/m1/s1

Potential Energy
Epot(MMFF94)=43.9322 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.508 g/mol
• logS: -3.4118
• SlogP: 1.88667
• Reactive groups: 0

Topological Properties

• Globularity: 0.152673
• Sterimol/B1: 2.45586
• Sterimol/B2: 5.96172
• Sterimol/B3: 6.19346
• Sterimol/B4: 6.68987
• Sterimol/L: 13.5597

Surface and Volume Properties

• Accessible surface: 588.653
• Positive charged surface: 400.682
• Negative charged surface: 187.971
• Volume: 363.875
• Hydrophobic surface: 419.952
• Hydrophilic surface: 168.701

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1