CHEMSTAR-ZINC04066584

MMsINC code: MMs01095187

• 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+/m1/s1

Potential Energy
Epot(MMFF94)=119.406 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: 0.0637431
• Sterimol/B1: 2.4563
• Sterimol/B2: 4.94058
• Sterimol/B3: 5.02988
• Sterimol/B4: 6.699
• Sterimol/L: 21.7333

Surface and Volume Properties

• Accessible surface: 708.881
• Positive charged surface: 412.044
• Negative charged surface: 270.404
• Volume: 374.75
• Hydrophobic surface: 375.227
• Hydrophilic surface: 333.654

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