ASINEX-ZINC00781568

MMsINC code: MMs00161333

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₃S
• SMILES: S(=O)(=O)(NC(C)C1C2CC3CC1CC(C2)C3)c1c2c3c(ccc2)C(=O)Nc3cc1
• InChI: InChI=1/C23H26N2O3S/c1-12(21-15-8-13-7-14(10-15)11-16(21)9-13)25-29(27,28)20-6-5-19-22-17(20)3-2-4-18(22)23(26)24-19/h2-6,12-16,21,25H,7-11H2,1H3,(H,24,26)/t12-,13-,14+,15-,16+,21-/m0/s1

Potential Energy
Epot(MMFF94)=81.5258 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 410.538 g/mol
• logS: -7.78361
• SlogP: 4.1446
• Reactive groups: 0

Topological Properties

• Globularity: 0.120947
• Sterimol/B1: 2.69139
• Sterimol/B2: 4.79334
• Sterimol/B3: 5.21959
• Sterimol/B4: 6.15934
• Sterimol/L: 16.4409

Surface and Volume Properties

• Accessible surface: 596.848
• Positive charged surface: 379.271
• Negative charged surface: 211.035
• Volume: 374.25
• Hydrophobic surface: 441.595
• Hydrophilic surface: 155.253

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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