MMsINC Database Search


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MMsINC code: MMs00560604

Type: Neutral
Formula: C₁₁H₁₂ClN₃O₂S

SMILES:

Clc1cc(NS(=O)(=O)c2cnn(C)c2C)ccc1

InChI:

InChI=1/C11H12ClN3O2S/c1-8-11(7-13-15(8)2)18(16,17)14-10-5-3-4-9(12)6-10/h3-7,14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8592 kcal/mol

Physical Properties
Molecular Weight: 285.755 g/mol	logS: -2.42445	SlogP: 2.54192	Reactive groups: 0

Topological Properties
Globularity: 0.280918	Sterimol/B1: 2.24776	Sterimol/B2: 4.44679	Sterimol/B3: 4.57565
Sterimol/B4: 5.77901	Sterimol/L: 12.2584

Surface and Volume Properties
Accessible surface: 461.525	Positive charged surface: 241.502	Negative charged surface: 220.023	Volume: 240.75
Hydrophobic surface: 362.543	Hydrophilic surface: 98.982

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.