NCID-ZINC04896842

MMsINC code: MMs02413882

• 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)=49.7126 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: 0.0471833
• Sterimol/B1: 2.49733
• Sterimol/B2: 3.18141
• Sterimol/B3: 4.48483
• Sterimol/B4: 5.16819
• Sterimol/L: 18.0036

Surface and Volume Properties

• Accessible surface: 531.049
• Positive charged surface: 338.238
• Negative charged surface: 192.812
• Volume: 260.25
• Hydrophobic surface: 157.509
• Hydrophilic surface: 373.54

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