CHEMSTAR-ZINC04556389

MMsINC code: MMs01119521

• Type: Neutral
• Formula: C₁₈H₁₅N₃O₆S
• SMILES: S1C2N(C(=O)C2NC(=O)c2ccc(cc2)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)11-4-2-10(6-19)3-5-11/h2-5,13,17H,7-8H2,1H3,(H,20,23)(H,25,26)/t13-,17-/m1/s1

Potential Energy
Epot(MMFF94)=101.998 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 401.399 g/mol
• logS: -4.11114
• SlogP: 0.473584
• Reactive groups: 0

Topological Properties

• Globularity: 0.0672765
• Sterimol/B1: 2.8741
• Sterimol/B2: 3.4407
• Sterimol/B3: 4.41954
• Sterimol/B4: 8.11232
• Sterimol/L: 18.0564

Surface and Volume Properties

• Accessible surface: 633.076
• Positive charged surface: 321.009
• Negative charged surface: 277.884
• Volume: 341
• Hydrophobic surface: 314.647
• Hydrophilic surface: 318.429

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• 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