MMsINC Database Search


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MMsINC code: MMs00311410

Type: Neutral
Formula: C₆H₇ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N)cc1N

InChI:

InChI=1/C6H7ClN2O2S/c7-5-2-1-4(3-6(5)8)12(9,10)11/h1-3H,8H2,(H2,9,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.0551 kcal/mol

Physical Properties
Molecular Weight: 206.653 g/mol	logS: -2.06666	SlogP: 0.5696	Reactive groups: 0

Topological Properties
Globularity: 0.0835296	Sterimol/B1: 2.83061	Sterimol/B2: 2.83432	Sterimol/B3: 3.15368
Sterimol/B4: 5.26904	Sterimol/L: 10.8274

Surface and Volume Properties
Accessible surface: 351.909	Positive charged surface: 158.127	Negative charged surface: 193.782	Volume: 159.125
Hydrophobic surface: 168.169	Hydrophilic surface: 183.74

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00311411
ASINEX-ZINC04156117