NCID-ZINC04962362

MMsINC code: MMs02419058

• Type: Neutral
• Formula: C₁₈H₂₂BrN₃O₇S
• SMILES: Brc1ccc(cc1)C(=O)CSCC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C18H22BrN3O7S/c19-11-3-1-10(2-4-11)14(23)9-30-8-13(17(27)21-7-16(25)26)22-15(24)6-5-12(20)18(28)29/h1-4,12-13H,5-9,20H2,(H,21,27)(H,22,24)(H,25,26)(H,28,29)/t12-,13-/m1/s1

Potential Energy
Epot(MMFF94)=93.6789 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 504.358 g/mol
• logS: -3.88393
• SlogP: 0.2427
• Reactive groups: 0

Topological Properties

• Globularity: 0.0401006
• Sterimol/B1: 2.68317
• Sterimol/B2: 2.84553
• Sterimol/B3: 4.40443
• Sterimol/B4: 12.2935
• Sterimol/L: 21.4773

Surface and Volume Properties

• Accessible surface: 771.938
• Positive charged surface: 419.245
• Negative charged surface: 352.693
• Volume: 403.25
• Hydrophobic surface: 396.484
• Hydrophilic surface: 375.454

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• 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: 1
• Oprea's lead like rule: 0