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ACROSORGANICS-ZINC02506530

MMsINC code: MMs00013687

Type: Neutral
Formula: C₅H₅ClN₂O₂S

SMILES:

Clc1ccncc1S(=O)(=O)N

InChI:

InChI=1/C5H5ClN2O2S/c6-4-1-2-8-3-5(4)11(7,9)10/h1-3H,(H2,7,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.5973 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.626 g/mol	logS: -1.08764	SlogP: 0.3824	Reactive groups: 0

Topological Properties
Globularity: 0.106121	Sterimol/B1: 2.95158	Sterimol/B2: 3.46229	Sterimol/B3: 3.49201
Sterimol/B4: 4.8445	Sterimol/L: 9.87446

Surface and Volume Properties
Accessible surface: 322.13	Positive charged surface: 166.452	Negative charged surface: 155.678	Volume: 141
Hydrophobic surface: 182.985	Hydrophilic surface: 139.145

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

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Ions/Tautomers related molecules

MMs00013688
ACROSORGANICS-ZINC02506530