ENAMINE-ZINC06602414

MMsINC code: MMs01683587

• Type: Ionized
• Formula: C₁₇H₁₉N₂O₅S₂-
• SMILES: S(=O)([O-])(=[NH])c1ccc(cc1)C(NC(=O)c1ccc(cc1)CS(=O)(=O)C)C
• InChI: InChI=1/C17H20N2O5S2/c1-12(14-7-9-16(10-8-14)26(18,23)24)19-17(20)15-5-3-13(4-6-15)11-25(2,21)22/h3-10,12H,11H2,1-2H3,(H3,18,19,20,23,24)/p-1/t12-/m0/s1

Potential Energy
Epot(MMFF94)=59.8578 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 395.48 g/mol
• logS: -3.96185
• SlogP: 2.0557
• Reactive groups: 0

Topological Properties

• Globularity: 0.0633938
• Sterimol/B1: 2.36673
• Sterimol/B2: 2.6076
• Sterimol/B3: 4.7155
• Sterimol/B4: 8.44165
• Sterimol/L: 19.0379

Surface and Volume Properties

• Accessible surface: 645.329
• Positive charged surface: 310.549
• Negative charged surface: 334.78
• Volume: 343.125
• Hydrophobic surface: 424.442
• Hydrophilic surface: 220.887

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 3
• 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