NCID-ZINC05706681

MMsINC code: MMs02487412

• Type: Neutral
• Formula: C₁₂H₂₂N₄O₆S₂
• SMILES: S(SCC(N)C(=O)NC(C(O)=O)C)CC(N)C(=O)NC(C(O)=O)C
• InChI: InChI=1/C12H22N4O6S2/c1-5(11(19)20)15-9(17)7(13)3-23-24-4-8(14)10(18)16-6(2)12(21)22/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8+/m0/s1

Potential Energy
Epot(MMFF94)=83.5158 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.462 g/mol
• logS: -2.06018
• SlogP: -1.799
• Reactive groups: 1

Topological Properties

• Globularity: 0.0580922
• Sterimol/B1: 2.0555
• Sterimol/B2: 4.09774
• Sterimol/B3: 5.55332
• Sterimol/B4: 6.87545
• Sterimol/L: 16.2711

Surface and Volume Properties

• Accessible surface: 634.862
• Positive charged surface: 391.269
• Negative charged surface: 243.593
• Volume: 325.125
• Hydrophobic surface: 196.223
• Hydrophilic surface: 438.639

Pharmacophoric Properties

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