NCID-ZINC04726208

MMsINC code: MMs02398218

• Type: Neutral
• Formula: C₂₀H₂₂N₄O₆S₂
• SMILES: S(SCC(NC(=O)Nc1ccccc1)C(O)=O)CC(NC(=O)Nc1ccccc1)C(O)=O
• InChI: InChI=1/C20H22N4O6S2/c25-17(26)15(23-19(29)21-13-7-3-1-4-8-13)11-31-32-12-16(18(27)28)24-20(30)22-14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,25,26)(H,27,28)(H2,21,23,29)(H2,22,24,30)/t15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=66.3309 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 478.55 g/mol
• logS: -5.3532
• SlogP: 2.9176
• Reactive groups: 1

Topological Properties

• Globularity: 0.162791
• Sterimol/B1: 2.14662
• Sterimol/B2: 4.86505
• Sterimol/B3: 6.47805
• Sterimol/B4: 7.39397
• Sterimol/L: 19.8476

Surface and Volume Properties

• Accessible surface: 747.348
• Positive charged surface: 417.516
• Negative charged surface: 329.832
• Volume: 412
• Hydrophobic surface: 463.206
• Hydrophilic surface: 284.142

Pharmacophoric Properties

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