NCID-ZINC06006446

MMsINC code: MMs02516134

• Type: Neutral
• Formula: C₁₇H₂₆N₄O₇S
• SMILES: S=C=NCCNC(=O)CN(CC(O)=O)C1CCCCC1N(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)/t12-,13-/m0/s1

Potential Energy
Epot(MMFF94)=141.728 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.482 g/mol
• logS: -1.6564
• SlogP: -0.6256
• Reactive groups: 1

Topological Properties

• Globularity: 0.293823
• Sterimol/B1: 2.71639
• Sterimol/B2: 3.07481
• Sterimol/B3: 7.57057
• Sterimol/B4: 7.85006
• Sterimol/L: 16.4426

Surface and Volume Properties

• Accessible surface: 668.149
• Positive charged surface: 434.079
• Negative charged surface: 234.07
• Volume: 379.75
• Hydrophobic surface: 287.824
• Hydrophilic surface: 380.325

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 11
• 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