CHEMBLOCK-ZINC04698230

MMsINC code: MMs00570707

• Type: Neutral
• Formula: C₁₉H₂₀N₂O₄S₂
• SMILES: s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(CCSC)C(O)=O
• InChI: InChI=1/C19H20N2O4S2/c1-26-11-9-15(19(24)25)20-18(23)16(12-14-8-5-10-27-14)21-17(22)13-6-3-2-4-7-13/h2-8,10,12,15H,9,11H2,1H3,(H,20,23)(H,21,22)(H,24,25)/b16-12+/t15-/m1/s1

Potential Energy
Epot(MMFF94)=130.467 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.511 g/mol
• logS: -5.03901
• SlogP: 2.8415
• Reactive groups: 0

Topological Properties

• Globularity: 0.065773
• Sterimol/B1: 2.19693
• Sterimol/B2: 5.42262
• Sterimol/B3: 5.52931
• Sterimol/B4: 6.86449
• Sterimol/L: 17.3811

Surface and Volume Properties

• Accessible surface: 619.065
• Positive charged surface: 337.602
• Negative charged surface: 281.463
• Volume: 361.625
• Hydrophobic surface: 455.25
• Hydrophilic surface: 163.815

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1