ENAMINE-ZINC03332933

MMsINC code: MMs01377907

• Type: Neutral
• Formula: C₂₀H₂₆N₃O₃S+
• SMILES: S(=O)(=O)(N)c1ccc(cc1)C[NH2+]C(C(=O)NC1CCCc2c1cccc2)C
• InChI: InChI=1/C20H25N3O3S/c1-14(22-13-15-9-11-17(12-10-15)27(21,25)26)20(24)23-19-8-4-6-16-5-2-3-7-18(16)19/h2-3,5,7,9-12,14,19,22H,4,6,8,13H2,1H3,(H,23,24)(H2,21,25,26)/p+1/t14-,19-/m1/s1

Potential Energy
Epot(MMFF94)=23.7461 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 388.512 g/mol
• logS: -4.49614
• SlogP: 1.34157
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365578
• Sterimol/B1: 2.65898
• Sterimol/B2: 2.82552
• Sterimol/B3: 5.06889
• Sterimol/B4: 7.19166
• Sterimol/L: 20.3977

Surface and Volume Properties

• Accessible surface: 669.131
• Positive charged surface: 406.36
• Negative charged surface: 262.771
• Volume: 370.75
• Hydrophobic surface: 469.345
• Hydrophilic surface: 199.786

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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