PUBCHEM-ZINC05887424

MMsINC code: MMs03429758

• Type: Neutral
• Formula: C₁₁H₂₀N₂O₅S
• SMILES: SC(O)C(NC(=O)C(NC(=O)C)C(C)C)CC(O)=O
• InChI: InChI=1/C11H20N2O5S/c1-5(2)9(12-6(3)14)10(17)13-7(11(18)19)4-8(15)16/h5,7,9,11,18-19H,4H2,1-3H3,(H,12,14)(H,13,17)(H,15,16)/t7-,9-,11+/m0/s1

Potential Energy
Epot(MMFF94)=37.8528 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 292.356 g/mol
• logS: -1.2182
• SlogP: -0.6452
• Reactive groups: 1

Topological Properties

• Globularity: 0.138342
• Sterimol/B1: 2.53002
• Sterimol/B2: 3.44232
• Sterimol/B3: 4.56227
• Sterimol/B4: 7.59736
• Sterimol/L: 13.4145

Surface and Volume Properties

• Accessible surface: 505.916
• Positive charged surface: 298.025
• Negative charged surface: 207.891
• Volume: 263.5
• Hydrophobic surface: 227.022
• Hydrophilic surface: 278.894

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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