CHEMBRIDGE-ZINC02865205

MMsINC code: MMs00729168

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₃S
• SMILES: S=C1NC(=O)C(Cc2cc(C)c(OCCC)cc2)C(=O)N1
• InChI: InChI=1/C15H18N2O3S/c1-3-6-20-12-5-4-10(7-9(12)2)8-11-13(18)16-15(21)17-14(11)19/h4-5,7,11H,3,6,8H2,1-2H3,(H2,16,17,18,19,21)

Potential Energy
Epot(MMFF94)=24.4779 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 306.386 g/mol
• logS: -4.10675
• SlogP: 1.47339
• Reactive groups: 0

Topological Properties

• Globularity: 0.0405191
• Sterimol/B1: 2.93367
• Sterimol/B2: 3.26855
• Sterimol/B3: 3.69499
• Sterimol/B4: 6.88608
• Sterimol/L: 16.9287

Surface and Volume Properties

• Accessible surface: 548.731
• Positive charged surface: 327.918
• Negative charged surface: 220.813
• Volume: 284
• Hydrophobic surface: 326.407
• Hydrophilic surface: 222.324

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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