ANALYTICONDISCOVERY-ZINC03841163

MMsINC code: MMs00027979

• Type: Neutral
• Formula: C₂₃H₂₃ClN₄O₄S
• SMILES: Clc1ccc(S(=O)(=O)NC2CC3N(CC2)C(=O)C(NC3=O)Cc2c3c([nH]c2)cccc3)cc1
• InChI: InChI=1/C23H23ClN4O4S/c24-15-5-7-17(8-6-15)33(31,32)27-16-9-10-28-21(12-16)22(29)26-20(23(28)30)11-14-13-25-19-4-2-1-3-18(14)19/h1-8,13,16,20-21,25,27H,9-12H2,(H,26,29)/t16-,20+,21-/m0/s1

Potential Energy
Epot(MMFF94)=103.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 486.98 g/mol
• logS: -5.01679
• SlogP: 2.20027
• Reactive groups: 0

Topological Properties

• Globularity: 0.0768425
• Sterimol/B1: 3.52542
• Sterimol/B2: 4.59649
• Sterimol/B3: 4.76828
• Sterimol/B4: 6.92156
• Sterimol/L: 18.5813

Surface and Volume Properties

• Accessible surface: 707.023
• Positive charged surface: 359.593
• Negative charged surface: 342.724
• Volume: 418
• Hydrophobic surface: 499.702
• Hydrophilic surface: 207.321

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 4
• 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: 0