AURORAFEINCHEMIE-ZINC05217010

MMsINC code: MMs00472940

• Type: Neutral
• Formula: C₁₆H₂₂N₂O₃S
• SMILES: S(CCC(NC(=O)NC1CCCc2c1cccc2)C(O)=O)C
• InChI: InChI=1/C16H22N2O3S/c1-22-10-9-14(15(19)20)18-16(21)17-13-8-4-6-11-5-2-3-7-12(11)13/h2-3,5,7,13-14H,4,6,8-10H2,1H3,(H,19,20)(H2,17,18,21)/t13-,14-/m0/s1

Potential Energy
Epot(MMFF94)=30.4016 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 322.429 g/mol
• logS: -3.46258
• SlogP: 2.66497
• Reactive groups: 1

Topological Properties

• Globularity: 0.0982125
• Sterimol/B1: 2.11216
• Sterimol/B2: 2.45794
• Sterimol/B3: 4.71556
• Sterimol/B4: 8.74652
• Sterimol/L: 14.6012

Surface and Volume Properties

• Accessible surface: 580.983
• Positive charged surface: 365.263
• Negative charged surface: 215.72
• Volume: 306.125
• Hydrophobic surface: 411.191
• Hydrophilic surface: 169.792

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 3
• 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