NCID-ZINC05328776

MMsINC code: MMs02451690

• Type: Neutral
• Formula: C₁₀H₁₈N₄O₆S₂
• SMILES: S(SCC(NC(=O)CN)C(O)=O)CC(NC(=O)CN)C(O)=O
• InChI: InChI=1/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)/t5-,6+

Potential Energy
Epot(MMFF94)=74.5319 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 354.408 g/mol
• logS: -1.40576
• SlogP: -2.576
• Reactive groups: 1

Topological Properties

• Globularity: 0.100626
• Sterimol/B1: 2.4691
• Sterimol/B2: 4.41342
• Sterimol/B3: 4.85956
• Sterimol/B4: 6.56698
• Sterimol/L: 14.689

Surface and Volume Properties

• Accessible surface: 577.149
• Positive charged surface: 375.003
• Negative charged surface: 202.145
• Volume: 292
• Hydrophobic surface: 161.734
• Hydrophilic surface: 415.415

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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: 1
• Oprea's lead like rule: 0