CHEMSTAR-ZINC02134699

MMsINC code: MMs01080349

• Type: Ionized
• Formula: C₂₅H₂₀N₃O₅S₂-
• SMILES: S(=O)(=O)(Nc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1
• InChI: InChI=1/C25H21N3O5S2/c26-34(30,31)23-14-12-22(13-15-23)28-35(32,33)24-16-10-21(11-17-24)27-25(29)20-8-6-19(7-9-20)18-4-2-1-3-5-18/h1-17,28H,(H3,26,27,29,30,31)/p-1

Potential Energy
Epot(MMFF94)=78.6332 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 506.583 g/mol
• logS: -7.69409
• SlogP: 4.3783
• Reactive groups: 0

Topological Properties

• Globularity: 0.0586332
• Sterimol/B1: 3.3434
• Sterimol/B2: 5.15125
• Sterimol/B3: 5.82357
• Sterimol/B4: 6.97095
• Sterimol/L: 21.2973

Surface and Volume Properties

• Accessible surface: 774.159
• Positive charged surface: 353.544
• Negative charged surface: 415.219
• Volume: 444
• Hydrophobic surface: 548.106
• Hydrophilic surface: 226.053

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0