PUBCHEM-ZINC04749214

MMsINC code: MMs03165778

• Type: Neutral
• Formula: C₁₄H₁₉ClN₂O₅S
• SMILES: Clc1ccc(S(=O)(=O)NCC(=O)NC(C(CC)C)C(O)=O)cc1
• InChI: InChI=1/C14H19ClN2O5S/c1-3-9(2)13(14(19)20)17-12(18)8-16-23(21,22)11-6-4-10(15)5-7-11/h4-7,9,13,16H,3,8H2,1-2H3,(H,17,18)(H,19,20)/t9-,13+/m0/s1

Potential Energy
Epot(MMFF94)=39.0735 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.834 g/mol
• logS: -3.37153
• SlogP: 1.2338
• Reactive groups: 0

Topological Properties

• Globularity: 0.125264
• Sterimol/B1: 2.28206
• Sterimol/B2: 4.15693
• Sterimol/B3: 5.65962
• Sterimol/B4: 7.13724
• Sterimol/L: 16.2221

Surface and Volume Properties

• Accessible surface: 591.909
• Positive charged surface: 294.002
• Negative charged surface: 297.907
• Volume: 309.5
• Hydrophobic surface: 355.336
• Hydrophilic surface: 236.573

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• 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