PUBCHEM-ZINC06446564

MMsINC code: MMs03738383

• Type: Neutral
• Formula: C₂₃H₂₁ClN₄O₅S
• SMILES: Clc1ccc(S(=O)(=O)N2CCN(CC2)c2ccccc2)cc1C(=O)Nc1ccccc1[N+](=O)[O-]
• InChI: InChI=1/C23H21ClN4O5S/c24-20-11-10-18(16-19(20)23(29)25-21-8-4-5-9-22(21)28(30)31)34(32,33)27-14-12-26(13-15-27)17-6-2-1-3-7-17/h1-11,16H,12-15H2,(H,25,29)

Potential Energy
Epot(MMFF94)=191.492 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 500.963 g/mol
• logS: -6.66354
• SlogP: 4.0114
• Reactive groups: 0

Topological Properties

• Globularity: 0.167066
• Sterimol/B1: 2.40541
• Sterimol/B2: 5.37102
• Sterimol/B3: 5.79917
• Sterimol/B4: 10.0328
• Sterimol/L: 17.1581

Surface and Volume Properties

• Accessible surface: 718.898
• Positive charged surface: 351.354
• Negative charged surface: 367.545
• Volume: 423
• Hydrophobic surface: 564.612
• Hydrophilic surface: 154.286

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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