CHEMDIV-ZINC06810409

MMsINC code: MMs01038092

• Type: Ionized
• Formula: C₁₈H₁₄N₃O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)c2cc(ccc2)C#N)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C18H15N3O6S/c1-9(22)27-7-12-8-28-17-13(16(24)21(17)14(12)18(25)26)20-15(23)11-4-2-3-10(5-11)6-19/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/p-1/t13-,17-/m0/s1

Potential Energy
Epot(MMFF94)=69.5635 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.391 g/mol
• logS: -4.37159
• SlogP: -0.861116
• Reactive groups: 0

Topological Properties

• Globularity: 0.0666806
• Sterimol/B1: 2.38699
• Sterimol/B2: 3.01823
• Sterimol/B3: 5.87847
• Sterimol/B4: 5.95216
• Sterimol/L: 20.6076

Surface and Volume Properties

• Accessible surface: 644.19
• Positive charged surface: 273.493
• Negative charged surface: 337.331
• Volume: 341.25
• Hydrophobic surface: 314.082
• Hydrophilic surface: 330.108

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 2
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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