IBS-ZINC06645545

MMsINC code: MMs01959019

• Type: Neutral
• Formula: C₁₇H₂₄N₂O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C(C)C)C(O)=O)c1ccccc1
• InChI: InChI=1/C17H24N2O5S/c1-12(2)15(17(21)22)18-16(20)13-7-6-10-19(11-13)25(23,24)14-8-4-3-5-9-14/h3-5,8-9,12-13,15H,6-7,10-11H2,1-2H3,(H,18,20)(H,21,22)/t13-,15-/m0/s1

Potential Energy
Epot(MMFF94)=49.0917 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 368.454 g/mol
• logS: -2.50646
• SlogP: 1.3127
• Reactive groups: 0

Topological Properties

• Globularity: 0.0637523
• Sterimol/B1: 3.02338
• Sterimol/B2: 4.18845
• Sterimol/B3: 4.77189
• Sterimol/B4: 5.93253
• Sterimol/L: 17.4412

Surface and Volume Properties

• Accessible surface: 599.674
• Positive charged surface: 366.356
• Negative charged surface: 233.318
• Volume: 334.25
• Hydrophobic surface: 403.239
• Hydrophilic surface: 196.435

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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