ENAMINE-ZINC06609801

MMsINC code: MMs01686146

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=80.0817 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: 0.184164
• Sterimol/B1: 3.11963
• Sterimol/B2: 4.68584
• Sterimol/B3: 6.0946
• Sterimol/B4: 6.50707
• Sterimol/L: 13.2626

Surface and Volume Properties

• Accessible surface: 609.054
• Positive charged surface: 414.534
• Negative charged surface: 194.52
• Volume: 395.375
• Hydrophobic surface: 414.699
• Hydrophilic surface: 194.355

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