PUBCHEM-ZINC05134801

MMsINC code: MMs03209773

• Type: Neutral
• Formula: C₁₂H₂₀N₃O₆S+
• SMILES: [S+]1(CC1)CC(NC(=O)CCC(N)C(O)=O)C(=O)NCC(O)=O
• InChI: InChI=1/C12H19N3O6S/c13-7(12(20)21)1-2-9(16)15-8(6-22-3-4-22)11(19)14-5-10(17)18/h7-8H,1-6,13H2,(H3-,14,15,16,17,18,19,20,21)/p+1/t7-,8-/m0/s1

Potential Energy
Epot(MMFF94)=41.3455 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 334.373 g/mol
• logS: -0.71275
• SlogP: -2.504
• Reactive groups: 0

Topological Properties

• Globularity: 0.0436925
• Sterimol/B1: 2.28794
• Sterimol/B2: 2.87208
• Sterimol/B3: 3.45047
• Sterimol/B4: 8.38456
• Sterimol/L: 17.914

Surface and Volume Properties

• Accessible surface: 586.385
• Positive charged surface: 399.318
• Negative charged surface: 187.067
• Volume: 291.875
• Hydrophobic surface: 212.717
• Hydrophilic surface: 373.668

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 1
• 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