ENAMINE-ZINC02648179

MMsINC code: MMs01273580

• Type: Neutral
• Formula: C₂₄H₃₀N₂O₄S
• SMILES: S(=O)(=O)(N1CCCCCC1)c1cc(C(=O)NC2CCCc3c2cccc3)c(OC)cc1
• InChI: InChI=1/C24H30N2O4S/c1-30-23-14-13-19(31(28,29)26-15-6-2-3-7-16-26)17-21(23)24(27)25-22-12-8-10-18-9-4-5-11-20(18)22/h4-5,9,11,13-14,17,22H,2-3,6-8,10,12,15-16H2,1H3,(H,25,27)/t22-/m1/s1

Potential Energy
Epot(MMFF94)=99.3546 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.58 g/mol
• logS: -5.11963
• SlogP: 4.16277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0782728
• Sterimol/B1: 2.03919
• Sterimol/B2: 2.49849
• Sterimol/B3: 5.61446
• Sterimol/B4: 10.4886
• Sterimol/L: 17.3007

Surface and Volume Properties

• Accessible surface: 715.184
• Positive charged surface: 488.178
• Negative charged surface: 227.006
• Volume: 417.875
• Hydrophobic surface: 642.096
• Hydrophilic surface: 73.088

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1