ENAMINE-ZINC06653029

MMsINC code: MMs01693387

• Type: Neutral
• Formula: C₂₁H₃₀N₂O₅S
• SMILES: S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccccc1C(OC)=O
• InChI: InChI=1/C21H30N2O5S/c1-15-7-3-5-9-18(15)22-20(24)16-11-13-23(14-12-16)29(26,27)19-10-6-4-8-17(19)21(25)28-2/h4,6,8,10,15-16,18H,3,5,7,9,11-14H2,1-2H3,(H,22,24)/t15-,18-/m1/s1

Potential Energy
Epot(MMFF94)=55.0497 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.546 g/mol
• logS: -3.83451
• SlogP: 2.5688
• Reactive groups: 0

Topological Properties

• Globularity: 0.0425615
• Sterimol/B1: 2.6025
• Sterimol/B2: 3.76997
• Sterimol/B3: 3.89317
• Sterimol/B4: 7.65378
• Sterimol/L: 20.0049

Surface and Volume Properties

• Accessible surface: 673.75
• Positive charged surface: 482.463
• Negative charged surface: 191.287
• Volume: 395.375
• Hydrophobic surface: 557.058
• Hydrophilic surface: 116.692

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• 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