MMsINC Database Search


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MMsINC code: MMs02139668

Type: Neutral
Formula: C₁₃H₁₆ClN₃O₂S

SMILES:

Clc1n(nc(C)c1S(=O)(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C13H16ClN3O2S/c1-8-5-6-11(9(2)7-8)16-20(18,19)12-10(3)15-17(4)13(12)14/h5-7,16H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3623 kcal/mol

Physical Properties
Molecular Weight: 313.809 g/mol	logS: -3.3701	SlogP: 3.15876	Reactive groups: 0

Topological Properties
Globularity: 0.218672	Sterimol/B1: 3.15233	Sterimol/B2: 4.23968	Sterimol/B3: 5.07518
Sterimol/B4: 5.99721	Sterimol/L: 12.9237

Surface and Volume Properties
Accessible surface: 499.511	Positive charged surface: 290.706	Negative charged surface: 208.805	Volume: 274
Hydrophobic surface: 415.668	Hydrophilic surface: 83.843

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.