CHEMSTAR-ZINC04556387

MMsINC code: MMs01119518

• Type: Ionized
• Formula: C₁₉H₁₉N₂O₆S-
• SMILES: S1C2N(C(=O)C2NC(=O)c2cc(cc(c2)C)C)C(C(=O)[O-])=C(C1)COC(=O)C
• InChI: InChI=1/C19H20N2O6S/c1-9-4-10(2)6-12(5-9)16(23)20-14-17(24)21-15(19(25)26)13(7-27-11(3)22)8-28-18(14)21/h4-6,14,18H,7-8H2,1-3H3,(H,20,23)(H,25,26)/p-1/t14-,18-/m0/s1

Potential Energy
Epot(MMFF94)=71.0041 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.435 g/mol
• logS: -4.9685
• SlogP: -0.11596
• Reactive groups: 0

Topological Properties

• Globularity: 0.0524862
• Sterimol/B1: 1.969
• Sterimol/B2: 3.95193
• Sterimol/B3: 4.28965
• Sterimol/B4: 8.59228
• Sterimol/L: 19.6844

Surface and Volume Properties

• Accessible surface: 667.864
• Positive charged surface: 322.372
• Negative charged surface: 311.413
• Volume: 358.875
• Hydrophobic surface: 417.141
• Hydrophilic surface: 250.723

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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