PUBCHEM-ZINC03871991

MMsINC code: MMs03080881

• Type: Neutral
• Formula: C₁₄H₁₆N₂O₄S₂
• SMILES: S1CC(C)C(=NC1C(NC(=O)Cc1sccc1)C=O)C(O)=O
• InChI: InChI=1/C14H16N2O4S2/c1-8-7-22-13(16-12(8)14(19)20)10(6-17)15-11(18)5-9-3-2-4-21-9/h2-4,6,8,10,13H,5,7H2,1H3,(H,15,18)(H,19,20)/t8-,10+,13+/m0/s1

Potential Energy
Epot(MMFF94)=91.5619 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 340.424 g/mol
• logS: -2.9588
• SlogP: 1.20887
• Reactive groups: 1

Topological Properties

• Globularity: 0.050688
• Sterimol/B1: 3.21749
• Sterimol/B2: 3.47195
• Sterimol/B3: 4.10204
• Sterimol/B4: 6.16243
• Sterimol/L: 16.4784

Surface and Volume Properties

• Accessible surface: 561.748
• Positive charged surface: 325.699
• Negative charged surface: 236.049
• Volume: 293.125
• Hydrophobic surface: 342.867
• Hydrophilic surface: 218.881

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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