NCID-ZINC05837770

MMsINC code: MMs02504957

• Type: Neutral
• Formula: C₂₂H₂₈N₄O₅S₃
• SMILES: S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N1CN(C(C)C)C(SC1)=S)c1ccc(O)cc1
• InChI: InChI=1/C22H28N4O5S3/c1-11(2)25-9-24(10-33-21(25)32)15(12-5-7-13(27)8-6-12)17(28)23-14-18(29)26-16(20(30)31)22(3,4)34-19(14)26/h5-8,11,14-16,19,27H,9-10H2,1-4H3,(H,23,28)(H,30,31)/t14-,15-,16+,19-/m0/s1

Potential Energy
Epot(MMFF94)=168.161 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 524.687 g/mol
• logS: -5.75466
• SlogP: 2.1196
• Reactive groups: 0

Topological Properties

• Globularity: 0.102516
• Sterimol/B1: 4.22893
• Sterimol/B2: 4.27272
• Sterimol/B3: 6.13663
• Sterimol/B4: 6.65396
• Sterimol/L: 17.1305

Surface and Volume Properties

• Accessible surface: 746.846
• Positive charged surface: 377.625
• Negative charged surface: 335.076
• Volume: 456.125
• Hydrophobic surface: 347.919
• Hydrophilic surface: 398.927

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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