NCID-ZINC05758539

MMsINC code: MMs02494774

• Type: Neutral
• Formula: C₁₇H₁₆N₄O₅S
• SMILES: S=C1N=CNc2n(cnc12)C1OC(COC(=O)c2ccccc2)C(O)C1O
• InChI: InChI=1/C17H16N4O5S/c22-12-10(6-25-17(24)9-4-2-1-3-5-9)26-16(13(12)23)21-8-20-11-14(21)18-7-19-15(11)27/h1-5,7-8,10,12-13,16,22-23H,6H2,(H,18,19,27)/t10-,12+,13+,16-/m1/s1

Potential Energy
Epot(MMFF94)=132.331 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.404 g/mol
• logS: -4.24662
• SlogP: 0.5841
• Reactive groups: 0

Topological Properties

• Globularity: 0.0694969
• Sterimol/B1: 3.1019
• Sterimol/B2: 3.65832
• Sterimol/B3: 5.01596
• Sterimol/B4: 7.29395
• Sterimol/L: 17.9197

Surface and Volume Properties

• Accessible surface: 629.34
• Positive charged surface: 377.749
• Negative charged surface: 251.591
• Volume: 329.5
• Hydrophobic surface: 356.677
• Hydrophilic surface: 272.663

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1