NCID-ZINC04962302

MMsINC code: MMs02418971

• Type: Neutral
• Formula: C₁₆H₂₀BrN₃O₆S
• SMILES: Brc1ccc(SCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)cc1
• InChI: InChI=1/C16H20BrN3O6S/c17-9-1-3-10(4-2-9)27-8-12(15(24)19-7-14(22)23)20-13(21)6-5-11(18)16(25)26/h1-4,11-12H,5-8,18H2,(H,19,24)(H,20,21)(H,22,23)(H,25,26)/t11-,12-/m1/s1

Potential Energy
Epot(MMFF94)=71.5544 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.321 g/mol
• logS: -3.60854
• SlogP: 0.4189
• Reactive groups: 0

Topological Properties

• Globularity: 0.0517785
• Sterimol/B1: 2.59799
• Sterimol/B2: 2.99688
• Sterimol/B3: 4.4841
• Sterimol/B4: 11.7258
• Sterimol/L: 18.9436

Surface and Volume Properties

• Accessible surface: 707.793
• Positive charged surface: 375.035
• Negative charged surface: 332.758
• Volume: 365.5
• Hydrophobic surface: 361.238
• Hydrophilic surface: 346.555

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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: 0