ASINEX-ZINC02853049

MMsINC code: MMs00279374

• Type: Neutral
• Formula: C₁₇H₁₅N₃O₆S
• SMILES: S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1cc2NC(=O)C(=O)Nc2cc1
• InChI: InChI=1/C17H15N3O6S/c21-15-16(22)19-13-9-11(6-7-12(13)18-15)27(25,26)20-14(17(23)24)8-10-4-2-1-3-5-10/h1-7,9,14,20H,8H2,(H,18,21)(H,19,22)(H,23,24)/t14-/m1/s1

Potential Energy
Epot(MMFF94)=64.39 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.388 g/mol
• logS: -3.60109
• SlogP: 0.55137
• Reactive groups: 0

Topological Properties

• Globularity: 0.295512
• Sterimol/B1: 2.37617
• Sterimol/B2: 3.31719
• Sterimol/B3: 6.10807
• Sterimol/B4: 7.58125
• Sterimol/L: 13.6597

Surface and Volume Properties

• Accessible surface: 541.467
• Positive charged surface: 285.399
• Negative charged surface: 256.068
• Volume: 321.125
• Hydrophobic surface: 242.106
• Hydrophilic surface: 299.361

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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