NCID-ZINC01737880

MMsINC code: MMs02358624

• Type: Neutral
• Formula: C₁₀H₁₆N₂O₆S₂
• SMILES: S(SCC(NC(=O)C)C(O)=O)CC(NC(=O)C)C(O)=O
• InChI: InChI=1/C10H16N2O6S2/c1-5(13)11-7(9(15)16)3-19-20-4-8(10(17)18)12-6(2)14/h7-8H,3-4H2,1-2H3,(H,11,13)(H,12,14)(H,15,16)(H,17,18)/t7-,8+

Potential Energy
Epot(MMFF94)=35.3203 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 324.378 g/mol
• logS: -2.03776
• SlogP: -0.4536
• Reactive groups: 1

Topological Properties

• Globularity: 0.103863
• Sterimol/B1: 2.79588
• Sterimol/B2: 3.52227
• Sterimol/B3: 4.52717
• Sterimol/B4: 6.82603
• Sterimol/L: 14.0209

Surface and Volume Properties

• Accessible surface: 534.17
• Positive charged surface: 300.422
• Negative charged surface: 233.747
• Volume: 268.5
• Hydrophobic surface: 237.016
• Hydrophilic surface: 297.154

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 1