ENAMINE-ZINC06609803

MMsINC code: MMs01686148

• Type: Neutral
• Formula: C₂₀H₃₂N₃O₃S+
• SMILES: S(=O)(=O)(N1CC[NH+](CC1)C(C(=O)NC1CC1)C)c1ccc(cc1)C(CC)C
• InChI: InChI=1/C20H31N3O3S/c1-4-15(2)17-5-9-19(10-6-17)27(25,26)23-13-11-22(12-14-23)16(3)20(24)21-18-7-8-18/h5-6,9-10,15-16,18H,4,7-8,11-14H2,1-3H3,(H,21,24)/p+1/t15-,16-/m1/s1

Potential Energy
Epot(MMFF94)=78.3164 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.56 g/mol
• logS: -4.39252
• SlogP: 0.7564
• Reactive groups: 0

Topological Properties

• Globularity: 0.0919362
• Sterimol/B1: 2.27792
• Sterimol/B2: 3.85308
• Sterimol/B3: 3.98876
• Sterimol/B4: 9.44462
• Sterimol/L: 17.8181

Surface and Volume Properties

• Accessible surface: 649.883
• Positive charged surface: 451.494
• Negative charged surface: 198.388
• Volume: 396.75
• Hydrophobic surface: 458.385
• Hydrophilic surface: 191.498

Pharmacophoric Properties

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