NCID-ZINC04896843

MMsINC code: MMs02413884

• Type: Neutral
• Formula: C₁₀H₁₈N₃O₇S+
• SMILES: [S+]1(O)CC(NC1(O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H19N3O7S/c11-5(9(17)18)1-2-10(19)13-6(4-21(10)20)8(16)12-3-7(14)15/h5-6,13,19-21H,1-4,11H2,(H,12,16)(H,14,15)(H,17,18)/p+1/t5-,6-,10-/m0/s1

Potential Energy
Epot(MMFF94)=230.279 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.334 g/mol
• logS: -0.44573
• SlogP: -3.4772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0541458
• Sterimol/B1: 3.24503
• Sterimol/B2: 3.31399
• Sterimol/B3: 3.48043
• Sterimol/B4: 7.27046
• Sterimol/L: 16.2983

Surface and Volume Properties

• Accessible surface: 537.399
• Positive charged surface: 350.444
• Negative charged surface: 186.955
• Volume: 264.75
• Hydrophobic surface: 152.648
• Hydrophilic surface: 384.751

Pharmacophoric Properties

• Hydrogen bond donors: 9
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 1
• Chiral centers: 3

Drug- and Lead-like Properties

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