MMsINC Database Search


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MMsINC code: MMs02427670

Type: Neutral
Formula: C₁₃H₁₅Cl₂N₅O₂S

SMILES:

Clc1nc(nc(Cl)n1)Nc1ccc(S(=O)(=O)N(CC)CC)cc1

InChI:

InChI=1/C13H15Cl2N5O2S/c1-3-20(4-2)23(21,22)10-7-5-9(6-8-10)16-13-18-11(14)17-12(15)19-13/h5-8H,3-4H2,1-2H3,(H,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-13.5248 kcal/mol

Physical Properties
Molecular Weight: 376.268 g/mol	logS: -5.9123	SlogP: 2.9525	Reactive groups: 0

Topological Properties
Globularity: 0.0795396	Sterimol/B1: 2.28807	Sterimol/B2: 2.50684	Sterimol/B3: 5.93782
Sterimol/B4: 6.31742	Sterimol/L: 17.4678

Surface and Volume Properties
Accessible surface: 579.626	Positive charged surface: 262.761	Negative charged surface: 316.865	Volume: 309.375
Hydrophobic surface: 400.023	Hydrophilic surface: 179.603

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.