PUBCHEM-ZINC06017594

MMsINC code: MMs03493474

• Type: Neutral
• Formula: C₂₁H₂₂N₄O₅S₂
• SMILES: S(CC(=O)c1cc2NC(=O)COc2cc1)c1nc2cc(S(=O)(=O)N)ccc2n1CCCC
• InChI: InChI=1/C21H22N4O5S2/c1-2-3-8-25-17-6-5-14(32(22,28)29)10-15(17)24-21(25)31-12-18(26)13-4-7-19-16(9-13)23-20(27)11-30-19/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,23,27)(H2,22,28,29)

Potential Energy
Epot(MMFF94)=53.0149 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 474.562 g/mol
• logS: -7.0931
• SlogP: 3.0561
• Reactive groups: 0

Topological Properties

• Globularity: 0.0230515
• Sterimol/B1: 2.31165
• Sterimol/B2: 2.46093
• Sterimol/B3: 4.16287
• Sterimol/B4: 12.7533
• Sterimol/L: 19.641

Surface and Volume Properties

• Accessible surface: 743.834
• Positive charged surface: 441.404
• Negative charged surface: 302.431
• Volume: 408.75
• Hydrophobic surface: 421.338
• Hydrophilic surface: 322.496

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