NCID-ZINC01746345

MMsINC code: MMs02360819

• Type: Neutral
• Formula: C₁₅H₁₈N₄O₅S
• SMILES: S(=O)(=O)(NCCCC=1C(=O)N=C(NC=1C)N)c1ccc(cc1)C(O)=O
• InChI: InChI=1/C15H18N4O5S/c1-9-12(13(20)19-15(16)18-9)3-2-8-17-25(23,24)11-6-4-10(5-7-11)14(21)22/h4-7,17H,2-3,8H2,1H3,(H,21,22)(H3,16,18,19,20)

Potential Energy
Epot(MMFF94)=1.46108 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.398 g/mol
• logS: -2.61497
• SlogP: 0.1618
• Reactive groups: 0

Topological Properties

• Globularity: 0.0647002
• Sterimol/B1: 2.42784
• Sterimol/B2: 3.25816
• Sterimol/B3: 4.09207
• Sterimol/B4: 7.33174
• Sterimol/L: 17.8666

Surface and Volume Properties

• Accessible surface: 597.879
• Positive charged surface: 342.7
• Negative charged surface: 255.18
• Volume: 314.75
• Hydrophobic surface: 259.666
• Hydrophilic surface: 338.213

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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: 1