PUBCHEM-ZINC06779191

MMsINC code: MMs03859172

• Type: Neutral
• Formula: C₂₁H₂₈N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(CCC)C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C21H28N2O3S/c1-3-7-16(2)22-21(24)19-10-6-13-23(15-19)27(25,26)20-12-11-17-8-4-5-9-18(17)14-20/h4-5,8-9,11-12,14,16,19H,3,6-7,10,13,15H2,1-2H3,(H,22,24)/t16-,19+/m1/s1

Potential Energy
Epot(MMFF94)=38.257 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.532 g/mol
• logS: -5.02916
• SlogP: 3.5453
• Reactive groups: 0

Topological Properties

• Globularity: 0.069099
• Sterimol/B1: 2.25815
• Sterimol/B2: 3.80618
• Sterimol/B3: 5.88392
• Sterimol/B4: 6.26506
• Sterimol/L: 19.3748

Surface and Volume Properties

• Accessible surface: 665.54
• Positive charged surface: 416.467
• Negative charged surface: 238.532
• Volume: 379
• Hydrophobic surface: 537.323
• Hydrophilic surface: 128.217

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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