ENAMINE-ZINC03372092

MMsINC code: MMs01402463

• Type: Neutral
• Formula: C₂₁H₂₄N₄O₅S₂
• SMILES: S(CC(=O)NCc1cc2OCOc2cc1)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C21H24N4O5S2/c1-2-3-8-25-17-6-5-15(32(22,27)28)10-16(17)24-21(25)31-12-20(26)23-11-14-4-7-18-19(9-14)30-13-29-18/h4-7,9-10H,2-3,8,11-13H2,1H3,(H,23,26)(H2,22,27,28)

Potential Energy
Epot(MMFF94)=33.7454 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.578 g/mol
• logS: -6.48811
• SlogP: 3.1538
• Reactive groups: 0

Topological Properties

• Globularity: 0.0438797
• Sterimol/B1: 2.43939
• Sterimol/B2: 2.64471
• Sterimol/B3: 5.282
• Sterimol/B4: 12.7767
• Sterimol/L: 19.7851

Surface and Volume Properties

• Accessible surface: 779.111
• Positive charged surface: 490.72
• Negative charged surface: 288.391
• Volume: 419.25
• Hydrophobic surface: 469.466
• Hydrophilic surface: 309.645

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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: 0
• Oprea's lead like rule: 0