NCID-ZINC04934672

MMsINC code: MMs02417301

• Type: Neutral
• Formula: C₂₄H₂₀N₆O₆S₂
• SMILES: S(SCC(NC(=O)c1nc2c(nc1)cccc2)C(O)=O)CC(NC(=O)c1nc2c(nc1)cccc2)C(O)=O
• InChI: InChI=1/C24H20N6O6S2/c31-21(17-9-25-13-5-1-3-7-15(13)27-17)29-19(23(33)34)11-37-38-12-20(24(35)36)30-22(32)18-10-26-14-6-2-4-8-16(14)28-18/h1-10,19-20H,11-12H2,(H,29,31)(H,30,32)(H,33,34)(H,35,36)/t19-,20+

Potential Energy
Epot(MMFF94)=157.926 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 552.592 g/mol
• logS: -4.46308
• SlogP: 2.0206
• Reactive groups: 1

Topological Properties

• Globularity: 0.141228
• Sterimol/B1: 3.06231
• Sterimol/B2: 6.18173
• Sterimol/B3: 6.4365
• Sterimol/B4: 7.74371
• Sterimol/L: 18.4642

Surface and Volume Properties

• Accessible surface: 806.025
• Positive charged surface: 453.587
• Negative charged surface: 352.438
• Volume: 465.625
• Hydrophobic surface: 450.284
• Hydrophilic surface: 355.741

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0