NCID-ZINC04522261

MMsINC code: MMs02389055

• Type: Neutral
• Formula: C₁₉H₂₅N₅O₇S
• SMILES: S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1
• InChI: InChI=1/C19H25N5O7S/c1-10-7-8-20-19(21-10)24-32(29,30)13-5-3-12(4-6-13)23-18-15(22-11(2)26)17(28)16(27)14(9-25)31-18/h3-8,14-18,23,25,27-28H,9H2,1-2H3,(H,22,26)(H,20,21,24)/t14-,15+,16+,17-,18-/m0/s1

Potential Energy
Epot(MMFF94)=67.5803 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.503 g/mol
• logS: -2.40569
• SlogP: -1.05858
• Reactive groups: 0

Topological Properties

• Globularity: 0.098078
• Sterimol/B1: 2.41296
• Sterimol/B2: 4.13993
• Sterimol/B3: 6.11201
• Sterimol/B4: 7.75227
• Sterimol/L: 17.0392

Surface and Volume Properties

• Accessible surface: 722.209
• Positive charged surface: 469.754
• Negative charged surface: 252.455
• Volume: 398.25
• Hydrophobic surface: 452.314
• Hydrophilic surface: 269.895

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 9
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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