PUBCHEM-ZINC03223303

MMsINC code: MMs03008530

• Type: Neutral
• Formula: C₂₂H₂₃N₅O₃S₃
• SMILES: s1cc(nc1NC(=O)CSc1nc2cc(S(=O)(=O)N)ccc2n1CCCC)-c1ccccc1
• InChI: InChI=1/C22H23N5O3S3/c1-2-3-11-27-19-10-9-16(33(23,29)30)12-17(19)25-22(27)32-14-20(28)26-21-24-18(13-31-21)15-7-5-4-6-8-15/h4-10,12-13H,2-3,11,14H2,1H3,(H2,23,29,30)(H,24,26,28)

Potential Energy
Epot(MMFF94)=43.1677 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 501.656 g/mol
• logS: -8.45552
• SlogP: 4.6045
• Reactive groups: 0

Topological Properties

• Globularity: 0.0161325
• Sterimol/B1: 2.17326
• Sterimol/B2: 2.4966
• Sterimol/B3: 4.21432
• Sterimol/B4: 12.5788
• Sterimol/L: 22.1504

Surface and Volume Properties

• Accessible surface: 799.915
• Positive charged surface: 451.036
• Negative charged surface: 348.879
• Volume: 440.5
• Hydrophobic surface: 528.702
• Hydrophilic surface: 271.213

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• 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