ENAMINE-ZINC03531237

MMsINC code: MMs01493844

• Type: Neutral
• Formula: C₁₆H₁₈BrN₃O₅S
• SMILES: Brc1cc(ccc1)C1(NC(=O)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O)C
• InChI: InChI=1/C16H18BrN3O5S/c1-16(10-3-2-4-11(17)7-10)14(22)20(15(23)19-16)8-13(21)18-12-5-6-26(24,25)9-12/h2-4,7,12H,5-6,8-9H2,1H3,(H,18,21)(H,19,23)/t12-,16+/m1/s1

Potential Energy
Epot(MMFF94)=42.7836 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 444.306 g/mol
• logS: -3.85434
• SlogP: 0.8309
• Reactive groups: 0

Topological Properties

• Globularity: 0.107496
• Sterimol/B1: 2.53655
• Sterimol/B2: 3.9334
• Sterimol/B3: 4.52033
• Sterimol/B4: 7.78835
• Sterimol/L: 15.059

Surface and Volume Properties

• Accessible surface: 626.271
• Positive charged surface: 304.475
• Negative charged surface: 321.796
• Volume: 341.375
• Hydrophobic surface: 411.981
• Hydrophilic surface: 214.29

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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