SIAL-ZINC04556859

MMsINC code: MMs03922796

• Type: Neutral
• Formula: C₁₁H₂₁N₃O₅S
• SMILES: S(CCC(N)C(=O)NC(C(=O)NC(C(O)=O)CO)C)C
• InChI: InChI=1/C11H21N3O5S/c1-6(9(16)14-8(5-15)11(18)19)13-10(17)7(12)3-4-20-2/h6-8,15H,3-5,12H2,1-2H3,(H,13,17)(H,14,16)(H,18,19)/t6-,7+,8+/m0/s1

Potential Energy
Epot(MMFF94)=57.8105 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 307.371 g/mol
• logS: -0.9412
• SlogP: -1.8668
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586923
• Sterimol/B1: 2.04373
• Sterimol/B2: 3.84028
• Sterimol/B3: 4.57571
• Sterimol/B4: 5.18701
• Sterimol/L: 18.1055

Surface and Volume Properties

• Accessible surface: 572.378
• Positive charged surface: 378.518
• Negative charged surface: 193.861
• Volume: 277.125
• Hydrophobic surface: 258.845
• Hydrophilic surface: 313.533

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1