CHEMSTAR-ZINC02059773

MMsINC code: MMs01079803

• Type: Ionized
• Formula: C₂₀H₁₇N₄O₇S-
• SMILES: S(=O)(=O)(Nc1nc(OC)nc(OC)c1)c1ccc(NC(=O)c2ccccc2C(=O)[O-])cc1
• InChI: InChI=1/C20H18N4O7S/c1-30-17-11-16(22-20(23-17)31-2)24-32(28,29)13-9-7-12(8-10-13)21-18(25)14-5-3-4-6-15(14)19(26)27/h3-11H,1-2H3,(H,21,25)(H,26,27)(H,22,23,24)/p-1

Potential Energy
Epot(MMFF94)=-0.75192 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 457.443 g/mol
• logS: -5.47444
• SlogP: 0.9104
• Reactive groups: 0

Topological Properties

• Globularity: 0.0528659
• Sterimol/B1: 2.29161
• Sterimol/B2: 3.25674
• Sterimol/B3: 5.40335
• Sterimol/B4: 8.46417
• Sterimol/L: 19.4643

Surface and Volume Properties

• Accessible surface: 684.268
• Positive charged surface: 404.145
• Negative charged surface: 280.123
• Volume: 385.5
• Hydrophobic surface: 456.865
• Hydrophilic surface: 227.403

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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