NCID-ZINC04896839

MMsINC code: MMs02413876

• Type: Neutral
• Formula: C₁₀H₁₇N₃O₇S
• SMILES: S1(=O)CC(NC1(O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C10H17N3O7S/c11-5(9(17)18)1-2-10(19)13-6(4-21(10)20)8(16)12-3-7(14)15/h5-6,13,19H,1-4,11H2,(H,12,16)(H,14,15)(H,17,18)/t5-,6+,10-,21+/m0/s1

Potential Energy
Epot(MMFF94)=54.3192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 323.326 g/mol
• logS: 0.0645
• SlogP: -3.2541
• Reactive groups: 0

Topological Properties

• Globularity: 0.0531803
• Sterimol/B1: 2.31116
• Sterimol/B2: 3.44962
• Sterimol/B3: 4.11717
• Sterimol/B4: 4.71258
• Sterimol/L: 18.1296

Surface and Volume Properties

• Accessible surface: 529.97
• Positive charged surface: 344.336
• Negative charged surface: 185.634
• Volume: 262
• Hydrophobic surface: 162.618
• Hydrophilic surface: 367.352

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 9
• 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: 1
• Oprea's lead like rule: 0