PUBCHEM-ZINC06416763

MMsINC code: MMs03717826

• Type: Neutral
• Formula: C₁₄H₂₀N₂O₅S₂
• SMILES: S1CCCC1CC(=O)NC(C(O)=O)C1SCC(C)C(=N1)C(O)=O
• InChI: InChI=1/C14H20N2O5S2/c1-7-6-23-12(16-10(7)13(18)19)11(14(20)21)15-9(17)5-8-3-2-4-22-8/h7-8,11-12H,2-6H2,1H3,(H,15,17)(H,18,19)(H,20,21)/t7-,8-,11-,12+/m0/s1

Potential Energy
Epot(MMFF94)=90.348 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.455 g/mol
• logS: -2.71223
• SlogP: 1.0761
• Reactive groups: 0

Topological Properties

• Globularity: 0.0369737
• Sterimol/B1: 3.04115
• Sterimol/B2: 3.2752
• Sterimol/B3: 3.99272
• Sterimol/B4: 7.40235
• Sterimol/L: 16.7592

Surface and Volume Properties

• Accessible surface: 580.023
• Positive charged surface: 397.888
• Negative charged surface: 182.134
• Volume: 310.125
• Hydrophobic surface: 305.805
• Hydrophilic surface: 274.218

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1