ENAMINE-ZINC07157042

MMsINC code: MMs01723383

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₄S
• SMILES: S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)NCC1OCCC1
• InChI: InChI=1/C21H24N2O4S/c1-15-12-16-6-2-3-10-20(16)23(15)28(25,26)19-9-4-7-17(13-19)21(24)22-14-18-8-5-11-27-18/h2-4,6-7,9-10,13,15,18H,5,8,11-12,14H2,1H3,(H,22,24)/t15-,18-/m0/s1

Potential Energy
Epot(MMFF94)=87.0034 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 400.499 g/mol
• logS: -4.47453
• SlogP: 2.73527
• Reactive groups: 0

Topological Properties

• Globularity: 0.0600214
• Sterimol/B1: 2.44623
• Sterimol/B2: 3.51567
• Sterimol/B3: 5.17877
• Sterimol/B4: 7.94906
• Sterimol/L: 18.8875

Surface and Volume Properties

• Accessible surface: 661.256
• Positive charged surface: 416.254
• Negative charged surface: 245.002
• Volume: 369.75
• Hydrophobic surface: 546.056
• Hydrophilic surface: 115.2

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