MMsINC Database Search


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MMsINC code: MMs03357379

Type: Neutral
Formula: C₇H₁₀ClN₃O₂S

SMILES:

Clc1ccc(nc1)NS(=O)(=O)N(C)C

InChI:

InChI=1/C7H10ClN3O2S/c1-11(2)14(12,13)10-7-4-3-6(8)5-9-7/h3-5H,1-2H3,(H,9,10)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-7.79914 kcal/mol

Physical Properties
Molecular Weight: 235.695 g/mol	logS: -0.78314	SlogP: 0.9533	Reactive groups: 0

Topological Properties
Globularity: 0.130366	Sterimol/B1: 2.36287	Sterimol/B2: 3.75321	Sterimol/B3: 3.9837
Sterimol/B4: 5.06936	Sterimol/L: 11.7683

Surface and Volume Properties
Accessible surface: 398.741	Positive charged surface: 234.09	Negative charged surface: 164.651	Volume: 188.75
Hydrophobic surface: 308.913	Hydrophilic surface: 89.828

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: no related molecules available.