NCID-ZINC06006442

MMsINC code: MMs02516131

• Type: Ionized
• Formula: C₁₇H₂₈N₄O₇S+2
• SMILES: S=C=NCCNC(=O)C[NH+](CC(O)=O)C1CCCCC1[NH+](CC(O)=O)CC(O)=O
• InChI: InChI=1/C17H26N4O7S/c22-14(19-6-5-18-11-29)7-20(8-15(23)24)12-3-1-2-4-13(12)21(9-16(25)26)10-17(27)28/h12-13H,1-10H2,(H,19,22)(H,23,24)(H,25,26)(H,27,28)/p+2/t12-,13+/m1/s1

Potential Energy
Epot(MMFF94)=111.578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 432.498 g/mol
• logS: -1.60762
• SlogP: -3.4598
• Reactive groups: 1

Topological Properties

• Globularity: 0.106344
• Sterimol/B1: 3.16617
• Sterimol/B2: 3.47398
• Sterimol/B3: 3.9287
• Sterimol/B4: 9.00054
• Sterimol/L: 18.0239

Surface and Volume Properties

• Accessible surface: 656.581
• Positive charged surface: 412.626
• Negative charged surface: 243.955
• Volume: 392.25
• Hydrophobic surface: 266.874
• Hydrophilic surface: 389.707

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 2
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0