CHEMDIV-ZINC04933557

MMsINC code: MMs00970373

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=41.4541 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: 0.127873
• Sterimol/B1: 2.69456
• Sterimol/B2: 4.97048
• Sterimol/B3: 5.0198
• Sterimol/B4: 8.2395
• Sterimol/L: 13.3191

Surface and Volume Properties

• Accessible surface: 593.012
• Positive charged surface: 404.933
• Negative charged surface: 188.078
• Volume: 365.75
• Hydrophobic surface: 416.505
• Hydrophilic surface: 176.507

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