BACHEM-ZINC02561077

MMsINC code: MMs00484156

• Type: Neutral
• Formula: C₁₀H₁₉N₃O₅S
• SMILES: S(CCC(N)C(=O)NC(C(=O)NCC(O)=O)CO)C
• InChI: InChI=1/C10H19N3O5S/c1-19-3-2-6(11)9(17)13-7(5-14)10(18)12-4-8(15)16/h6-7,14H,2-5,11H2,1H3,(H,12,18)(H,13,17)(H,15,16)/t6-,7-/m0/s1

Potential Energy
Epot(MMFF94)=57.0299 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 293.344 g/mol
• logS: -0.61399
• SlogP: -2.2553
• Reactive groups: 0

Topological Properties

• Globularity: 0.0429417
• Sterimol/B1: 2.39989
• Sterimol/B2: 3.32561
• Sterimol/B3: 3.35564
• Sterimol/B4: 6.54499
• Sterimol/L: 17.5869

Surface and Volume Properties

• Accessible surface: 548.453
• Positive charged surface: 365.961
• Negative charged surface: 182.492
• Volume: 260.75
• Hydrophobic surface: 236.683
• Hydrophilic surface: 311.77

Pharmacophoric Properties

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