ENAMINE-ZINC04984276

MMsINC code: MMs01572124

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₃S
• SMILES: S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)NC1CCCC(C)C1C
• InChI: InChI=1/C22H34N2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-6-8-19(12-20)22(25)23-21-10-5-7-17(3)18(21)4/h6,8-9,12,15-18,21H,5,7,10-11,13-14H2,1-4H3,(H,23,25)/t15-,16+,17-,18-,21-/m1/s1

Potential Energy
Epot(MMFF94)=59.0214 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 406.591 g/mol
• logS: -4.79039
• SlogP: 3.9077
• Reactive groups: 0

Topological Properties

• Globularity: 0.0680179
• Sterimol/B1: 3.33214
• Sterimol/B2: 3.66029
• Sterimol/B3: 5.51494
• Sterimol/B4: 7.74832
• Sterimol/L: 19.1709

Surface and Volume Properties

• Accessible surface: 690.145
• Positive charged surface: 452.23
• Negative charged surface: 237.915
• Volume: 401
• Hydrophobic surface: 526.114
• Hydrophilic surface: 164.031

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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