PUBCHEM-ZINC01101498

MMsINC code: MMs02770300

• Type: Neutral
• Formula: C₂₀H₂₃ClN₂O₄S
• SMILES: Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCC2OCCC2)ccc1
• InChI: InChI=1/C20H23ClN2O4S/c1-15-7-9-19(10-8-15)28(25,26)23(17-5-2-4-16(21)12-17)14-20(24)22-13-18-6-3-11-27-18/h2,4-5,7-10,12,18H,3,6,11,13-14H2,1H3,(H,22,24)/t18-/m0/s1

Potential Energy
Epot(MMFF94)=81.2379 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.933 g/mol
• logS: -5.1981
• SlogP: 3.13892
• Reactive groups: 0

Topological Properties

• Globularity: 0.0641204
• Sterimol/B1: 2.24084
• Sterimol/B2: 3.5723
• Sterimol/B3: 4.81427
• Sterimol/B4: 11.1617
• Sterimol/L: 17.8566

Surface and Volume Properties

• Accessible surface: 691.068
• Positive charged surface: 407.821
• Negative charged surface: 283.247
• Volume: 379.5
• Hydrophobic surface: 599.95
• Hydrophilic surface: 91.118

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