PUBCHEM-ZINC03026351

MMsINC code: MMs02982182

• Type: Neutral
• Formula: C₂₂H₂₆ClNO₄S
• SMILES: Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC1CCC(CC1)C(O)=O
• InChI: InChI=1/C22H26ClNO4S/c1-16-2-12-21(13-3-16)29(27,28)24(15-18-6-10-20(23)11-7-18)14-17-4-8-19(9-5-17)22(25)26/h2-3,6-7,10-13,17,19H,4-5,8-9,14-15H2,1H3,(H,25,26)/t17-,19+

Potential Energy
Epot(MMFF94)=64.1423 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 435.972 g/mol
• logS: -5.05912
• SlogP: 4.99672
• Reactive groups: 0

Topological Properties

• Globularity: 0.150379
• Sterimol/B1: 2.56679
• Sterimol/B2: 3.05487
• Sterimol/B3: 5.18467
• Sterimol/B4: 9.39768
• Sterimol/L: 17.0078

Surface and Volume Properties

• Accessible surface: 651.727
• Positive charged surface: 351.265
• Negative charged surface: 300.462
• Volume: 397.75
• Hydrophobic surface: 526.396
• Hydrophilic surface: 125.331

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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