PUBCHEM-ZINC03870219

MMsINC code: MMs03079364

• Type: Neutral
• Formula: C₁₁H₁₉N₃O₇S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)CO
• InChI: InChI=1/C11H19N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h6-7,15H,1-5,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7+/m0/s1

Potential Energy
Epot(MMFF94)=61.8318 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 337.353 g/mol
• logS: -0.19725
• SlogP: -2.4529
• Reactive groups: 0

Topological Properties

• Globularity: 0.0593768
• Sterimol/B1: 3.04292
• Sterimol/B2: 3.61677
• Sterimol/B3: 3.91601
• Sterimol/B4: 6.98112
• Sterimol/L: 17.8463

Surface and Volume Properties

• Accessible surface: 588.186
• Positive charged surface: 395.056
• Negative charged surface: 193.13
• Volume: 285.875
• Hydrophobic surface: 181.467
• Hydrophilic surface: 406.719

Pharmacophoric Properties

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