CHEMSTAR-ZINC04179367

MMsINC code: MMs01110326

• Type: Neutral
• Formula: C₃₇H₃₁N₅O₇S₂
• SMILES: S(c1ccc(NC(=O)c2cc(cc(NC(=O)C(C)(C)C)c2)C(=O)Nc2ccc(Sc3ccc([N+](=O)[O-])cc3)cc2)cc1)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1/C37H31N5O7S2/c1-37(2,3)36(45)40-27-21-23(34(43)38-25-4-12-30(13-5-25)50-32-16-8-28(9-17-32)41(46)47)20-24(22-27)35(44)39-26-6-14-31(15-7-26)51-33-18-10-29(11-19-33)42(48)49/h4-22H,1-3H3,(H,38,43)(H,39,44)(H,40,45)

Potential Energy
Epot(MMFF94)=216.307 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 721.815 g/mol
• logS: -13.4106
• SlogP: 9.2946
• Reactive groups: 0

Topological Properties

• Globularity: 0.055937
• Sterimol/B1: 2.8493
• Sterimol/B2: 3.79668
• Sterimol/B3: 6.74613
• Sterimol/B4: 13.9554
• Sterimol/L: 27.0458

Surface and Volume Properties

• Accessible surface: 1094.59
• Positive charged surface: 510.988
• Negative charged surface: 583.607
• Volume: 642.125
• Hydrophobic surface: 711.376
• Hydrophilic surface: 383.214

Pharmacophoric Properties

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

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0