PUBCHEM-ZINC06796465

MMsINC code: MMs03863663

• Type: Neutral
• Formula: C₁₈H₁₉N₃O₆S
• SMILES: S1CCN=C1NC(=O)C(NC(=O)COc1cc2OC(=O)C=C(c2cc1)C)CO
• InChI: InChI=1/C18H19N3O6S/c1-10-6-16(24)27-14-7-11(2-3-12(10)14)26-9-15(23)20-13(8-22)17(25)21-18-19-4-5-28-18/h2-3,6-7,13,22H,4-5,8-9H2,1H3,(H,20,23)(H,19,21,25)/t13-/m0/s1

Potential Energy
Epot(MMFF94)=101.636 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 405.431 g/mol
• logS: -4.97314
• SlogP: 0.0838
• Reactive groups: 0

Topological Properties

• Globularity: 0.0268476
• Sterimol/B1: 2.24781
• Sterimol/B2: 3.74474
• Sterimol/B3: 3.79451
• Sterimol/B4: 6.62955
• Sterimol/L: 21.3566

Surface and Volume Properties

• Accessible surface: 673.275
• Positive charged surface: 428.302
• Negative charged surface: 244.973
• Volume: 352.125
• Hydrophobic surface: 409.956
• Hydrophilic surface: 263.319

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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