ENAMINE-ZINC00967503

MMsINC code: MMs01236923

• Type: Ionized
• Formula: C₅H₄ClN₂O₂S-
• SMILES: Clc1ncc(S(=O)([O-])=[NH])cc1
• InChI: InChI=1/C5H4ClN2O2S/c6-5-2-1-4(3-8-5)11(7,9)10/h1-3H,(H-,7,9,10)/q-1

Potential Energy
Epot(MMFF94)=15.49 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 191.618 g/mol
• logS: -1.42329
• SlogP: 0.7066
• Reactive groups: 0

Topological Properties

• Globularity: 0.100449
• Sterimol/B1: 2.45095
• Sterimol/B2: 2.74208
• Sterimol/B3: 3.42598
• Sterimol/B4: 4.807
• Sterimol/L: 10.8613

Surface and Volume Properties

• Accessible surface: 330.162
• Positive charged surface: 105.852
• Negative charged surface: 224.311
• Volume: 139
• Hydrophobic surface: 200.669
• Hydrophilic surface: 129.493

Pharmacophoric Properties

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