CHEMDIV-ZINC04933550

MMsINC code: MMs00970371

• Type: Neutral
• Formula: C₁₉H₂₇N₃O₄S
• SMILES: S(=O)(=O)(N(CC(=O)NC1CCC(CC1)C)C)c1cc2CCC(=O)Nc2cc1
• InChI: InChI=1/C19H27N3O4S/c1-13-3-6-15(7-4-13)20-19(24)12-22(2)27(25,26)16-8-9-17-14(11-16)5-10-18(23)21-17/h8-9,11,13,15H,3-7,10,12H2,1-2H3,(H,20,24)(H,21,23)/t13-,15+

Potential Energy
Epot(MMFF94)=44.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 393.508 g/mol
• logS: -3.72525
• SlogP: 1.88667
• Reactive groups: 0

Topological Properties

• Globularity: 0.11256
• Sterimol/B1: 3.57846
• Sterimol/B2: 4.4684
• Sterimol/B3: 5.57616
• Sterimol/B4: 6.72407
• Sterimol/L: 15.2268

Surface and Volume Properties

• Accessible surface: 613.078
• Positive charged surface: 416.323
• Negative charged surface: 196.755
• Volume: 362
• Hydrophobic surface: 443.146
• Hydrophilic surface: 169.932

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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