ENAMINE-ZINC04846632

MMsINC code: MMs01557472

• Type: Neutral
• Formula: C₁₇H₂₂N₂O₄S
• SMILES: S1(=O)(=O)N(CC(=O)NC2CCCC(C)C2C)C(=O)c2c1cccc2
• InChI: InChI=1/C17H22N2O4S/c1-11-6-5-8-14(12(11)2)18-16(20)10-19-17(21)13-7-3-4-9-15(13)24(19,22)23/h3-4,7,9,11-12,14H,5-6,8,10H2,1-2H3,(H,18,20)/t11-,12-,14+/m1/s1

Potential Energy
Epot(MMFF94)=52.3691 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 350.439 g/mol
• logS: -4.18717
• SlogP: 1.772
• Reactive groups: 0

Topological Properties

• Globularity: 0.0780215
• Sterimol/B1: 2.71857
• Sterimol/B2: 2.8512
• Sterimol/B3: 5.38588
• Sterimol/B4: 5.64632
• Sterimol/L: 17.4564

Surface and Volume Properties

• Accessible surface: 575.996
• Positive charged surface: 342.034
• Negative charged surface: 233.962
• Volume: 315.625
• Hydrophobic surface: 405.781
• Hydrophilic surface: 170.215

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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