PUBCHEM-ZINC03869695

MMsINC code: MMs03078815

• Type: Neutral
• Formula: C₁₁H₁₇N₃O₇S
• SMILES: S(CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O)C=O
• InChI: InChI=1/C11H17N3O7S/c12-6(11(20)21)1-2-8(16)14-7(4-22-5-15)10(19)13-3-9(17)18/h5-7H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)/t6-,7-/m1/s1

Potential Energy
Epot(MMFF94)=57.6377 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 335.337 g/mol
• logS: -0.97788
• SlogP: -2.2125
• Reactive groups: 0

Topological Properties

• Globularity: 0.0345297
• Sterimol/B1: 2.65865
• Sterimol/B2: 3.33035
• Sterimol/B3: 3.98793
• Sterimol/B4: 7.0437
• Sterimol/L: 17.9021

Surface and Volume Properties

• Accessible surface: 579.541
• Positive charged surface: 367.821
• Negative charged surface: 211.721
• Volume: 278.625
• Hydrophobic surface: 163.004
• Hydrophilic surface: 416.537

Pharmacophoric Properties

• Hydrogen bond donors: 7
• 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: 0
• Oprea's lead like rule: 0