MMsINC Database Search


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MMsINC code: MMs00086638

Type: Neutral
Formula: C₁₂H₁₂ClN₃O₃S

SMILES:

Clc1ccccc1S(=O)(=O)Nc1nc(cc(OC)n1)C

InChI:

InChI=1/C12H12ClN3O3S/c1-8-7-11(19-2)15-12(14-8)16-20(17,18)10-6-4-3-5-9(10)13/h3-7H,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-20.4053 kcal/mol

Physical Properties
Molecular Weight: 313.765 g/mol	logS: -3.96064	SlogP: 2.24782	Reactive groups: 0

Topological Properties
Globularity: 0.141484	Sterimol/B1: 2.16686	Sterimol/B2: 4.1422	Sterimol/B3: 4.30533
Sterimol/B4: 8.12837	Sterimol/L: 13.5953

Surface and Volume Properties
Accessible surface: 491.456	Positive charged surface: 276.044	Negative charged surface: 215.412	Volume: 258.25
Hydrophobic surface: 380.796	Hydrophilic surface: 110.66

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.