ENAMINE-ZINC00967503

MMsINC code: MMs01236922

• Type: Neutral
• Formula: C₅H₅ClN₂O₂S
• SMILES: Clc1ncc(S(=O)(=O)N)cc1
• InChI: InChI=1/C5H5ClN2O2S/c6-5-2-1-4(3-8-5)11(7,9)10/h1-3H,(H2,7,9,10)

Potential Energy
Epot(MMFF94)=-7.42012 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 192.626 g/mol
• logS: -1.3989
• SlogP: 0.3824
• Reactive groups: 0

Topological Properties

• Globularity: 0.108274
• Sterimol/B1: 2.46937
• Sterimol/B2: 2.85053
• Sterimol/B3: 3.13746
• Sterimol/B4: 4.74759
• Sterimol/L: 11.0898

Surface and Volume Properties

• Accessible surface: 330.838
• Positive charged surface: 137.787
• Negative charged surface: 193.051
• Volume: 141.875
• Hydrophobic surface: 177.556
• Hydrophilic surface: 153.282

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 3
• 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