ASINEX-ZINC04713377

MMsINC code: MMs00362873

• Type: Neutral
• Formula: C₁₆H₁₉N₃O₅S
• SMILES: S1(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(N)c1ccccc1
• InChI: InChI=1/C16H19N3O5S/c1-16(2)11(15(22)23)19-13(21)10(14(19)25(16)24)18-12(20)9(17)8-6-4-3-5-7-8/h3-7,9-11,14H,17H2,1-2H3,(H,18,20)(H,22,23)/t9-,10-,11-,14-,25+/m1/s1

Potential Energy
Epot(MMFF94)=185.095 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 365.41 g/mol
• logS: -2.37827
• SlogP: -0.5709
• Reactive groups: 0

Topological Properties

• Globularity: 0.151343
• Sterimol/B1: 2.57915
• Sterimol/B2: 2.8896
• Sterimol/B3: 5.42238
• Sterimol/B4: 6.68799
• Sterimol/L: 14.3067

Surface and Volume Properties

• Accessible surface: 538.127
• Positive charged surface: 275.882
• Negative charged surface: 226.436
• Volume: 313.625
• Hydrophobic surface: 288.666
• Hydrophilic surface: 249.461

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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