CHEMSTAR-ZINC04066587

MMsINC code: MMs01095191

• Type: Neutral
• Formula: C₁₇H₁₈N₄O₇S₂
• SMILES: s1cc(cc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(O)=O
• InChI: InChI=1/C17H18N4O7S2/c1-7(22)28-4-9-6-30-16-12(15(24)21(16)13(9)17(25)26)19-14(23)11(20-27-2)8-3-10(18)29-5-8/h3,5,12,16H,4,6,18H2,1-2H3,(H,19,23)(H,25,26)/b20-11+/t12-,16-/m0/s1

Potential Energy
Epot(MMFF94)=119.138 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 454.484 g/mol
• logS: -4.005
• SlogP: -0.0175
• Reactive groups: 0

Topological Properties

• Globularity: 0.0549488
• Sterimol/B1: 2.59858
• Sterimol/B2: 3.34078
• Sterimol/B3: 4.5686
• Sterimol/B4: 8.10329
• Sterimol/L: 19.7683

Surface and Volume Properties

• Accessible surface: 710.414
• Positive charged surface: 411.646
• Negative charged surface: 263.837
• Volume: 372.25
• Hydrophobic surface: 392.81
• Hydrophilic surface: 317.604

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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