CHEMSTAR-ZINC04556386

MMsINC code: MMs01119516

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=71.0694 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: 0.0721569
• Sterimol/B1: 2.19039
• Sterimol/B2: 4.23179
• Sterimol/B3: 4.88963
• Sterimol/B4: 7.60584
• Sterimol/L: 19.8158

Surface and Volume Properties

• Accessible surface: 674.046
• Positive charged surface: 320.302
• Negative charged surface: 320.595
• Volume: 358.75
• Hydrophobic surface: 422.224
• Hydrophilic surface: 251.822

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