IFLAB-ZINC04519108

MMsINC code: MMs02058305

• Type: Neutral
• Formula: C₁₇H₁₉ClN₂O₅S
• SMILES: Clc1ccc(S(=O)(=O)C(CNC(=O)C(=O)NCCC)c2occc2)cc1
• InChI: InChI=1/C17H19ClN2O5S/c1-2-9-19-16(21)17(22)20-11-15(14-4-3-10-25-14)26(23,24)13-7-5-12(18)6-8-13/h3-8,10,15H,2,9,11H2,1H3,(H,19,21)(H,20,22)/t15-/m1/s1

Potential Energy
Epot(MMFF94)=61.478 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 398.867 g/mol
• logS: -4.65345
• SlogP: 2.1859
• Reactive groups: 0

Topological Properties

• Globularity: 0.0354427
• Sterimol/B1: 3.80121
• Sterimol/B2: 3.92911
• Sterimol/B3: 4.59941
• Sterimol/B4: 6.1451
• Sterimol/L: 19.8403

Surface and Volume Properties

• Accessible surface: 639.243
• Positive charged surface: 339.395
• Negative charged surface: 299.848
• Volume: 343.5
• Hydrophobic surface: 479.693
• Hydrophilic surface: 159.55

Pharmacophoric Properties

• Hydrogen bond donors: 2
• 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