ENAMINE-ZINC03329654

MMsINC code: MMs01375818

• Type: Neutral
• Formula: C₁₉H₂₄BrNO₅S
• SMILES: Brc1cc(ccc1)C(NS(=O)(=O)CC12CCC(CC1=O)C2(C)C)CC(O)=O
• InChI: InChI=1/C19H24BrNO5S/c1-18(2)13-6-7-19(18,16(22)9-13)11-27(25,26)21-15(10-17(23)24)12-4-3-5-14(20)8-12/h3-5,8,13,15,21H,6-7,9-11H2,1-2H3,(H,23,24)/t13-,15-,19-/m0/s1

Potential Energy
Epot(MMFF94)=61.9278 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.373 g/mol
• logS: -4.30257
• SlogP: 3.3752
• Reactive groups: 0

Topological Properties

• Globularity: 0.174591
• Sterimol/B1: 2.32379
• Sterimol/B2: 4.93412
• Sterimol/B3: 6.51317
• Sterimol/B4: 6.58583
• Sterimol/L: 13.9731

Surface and Volume Properties

• Accessible surface: 610.112
• Positive charged surface: 319.649
• Negative charged surface: 290.463
• Volume: 373.875
• Hydrophobic surface: 415.663
• Hydrophilic surface: 194.449

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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