CHEMDIV-ZINC06772522

MMsINC code: MMs01020168

• Type: Neutral
• Formula: C₁₆H₁₈N₄O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)Nc1ccccc1C(O)=O)c1nc[nH]c1
• InChI: InChI=1/C16H18N4O5S/c21-15(19-13-6-2-1-5-12(13)16(22)23)11-4-3-7-20(9-11)26(24,25)14-8-17-10-18-14/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,17,18)(H,19,21)(H,22,23)/t11-/m1/s1

Potential Energy
Epot(MMFF94)=79.5302 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 378.409 g/mol
• logS: -2.48861
• SlogP: 1.1473
• Reactive groups: 0

Topological Properties

• Globularity: 0.131469
• Sterimol/B1: 3.47443
• Sterimol/B2: 4.30407
• Sterimol/B3: 5.41293
• Sterimol/B4: 5.42591
• Sterimol/L: 15.3555

Surface and Volume Properties

• Accessible surface: 583.716
• Positive charged surface: 369.306
• Negative charged surface: 214.41
• Volume: 320.375
• Hydrophobic surface: 359.711
• Hydrophilic surface: 224.005

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 7
• 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