IBS-ZINC06645546

MMsINC code: MMs01959021

• Type: Neutral
• Formula: C₁₈H₂₆N₂O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(CC)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C18H26N2O5S/c1-3-13(2)16(18(22)23)19-17(21)14-8-7-11-20(12-14)26(24,25)15-9-5-4-6-10-15/h4-6,9-10,13-14,16H,3,7-8,11-12H2,1-2H3,(H,19,21)(H,22,23)/t13-,14-,16+/m1/s1

Potential Energy
Epot(MMFF94)=44.3165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 382.481 g/mol
• logS: -3.02168
• SlogP: 1.7028
• Reactive groups: 0

Topological Properties

• Globularity: 0.121074
• Sterimol/B1: 2.70846
• Sterimol/B2: 3.96473
• Sterimol/B3: 4.5762
• Sterimol/B4: 7.95669
• Sterimol/L: 14.0834

Surface and Volume Properties

• Accessible surface: 620.566
• Positive charged surface: 376.943
• Negative charged surface: 243.623
• Volume: 354.5
• Hydrophobic surface: 421.296
• Hydrophilic surface: 199.27

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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