PUBCHEM-ZINC06361659

MMsINC code: MMs03687136

• Type: Neutral
• Formula: C₁₄H₁₄N₂O₄S₂
• SMILES: S1CC(=C)C(=NC1C(NC(=O)Cc1sccc1)C=O)C(O)=O
• InChI: InChI=1/C14H14N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,10,13H,1,5,7H2,(H,15,18)(H,19,20)/t10-,13-/m1/s1

Potential Energy
Epot(MMFF94)=98.1049 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 338.408 g/mol
• logS: -3.38093
• SlogP: 1.12897
• Reactive groups: 1

Topological Properties

• Globularity: 0.0511969
• Sterimol/B1: 2.49457
• Sterimol/B2: 4.1303
• Sterimol/B3: 4.16278
• Sterimol/B4: 6.20045
• Sterimol/L: 16.3106

Surface and Volume Properties

• Accessible surface: 551.967
• Positive charged surface: 296.15
• Negative charged surface: 255.817
• Volume: 288
• Hydrophobic surface: 304.194
• Hydrophilic surface: 247.773

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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