MMsINC Database Search


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MMsINC code: MMs00160536

Type: Neutral
Formula: C₁₅H₁₆ClN₃O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(CC(=O)NCc2ncccc2)C)cc1

InChI:

InChI=1/C15H16ClN3O3S/c1-19(23(21,22)14-7-5-12(16)6-8-14)11-15(20)18-10-13-4-2-3-9-17-13/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5899 kcal/mol

Physical Properties
Molecular Weight: 353.83 g/mol	logS: -2.86798	SlogP: 1.9383	Reactive groups: 0

Topological Properties
Globularity: 0.048122	Sterimol/B1: 2.16501	Sterimol/B2: 2.69103	Sterimol/B3: 4.51465
Sterimol/B4: 7.47173	Sterimol/L: 17.9615

Surface and Volume Properties
Accessible surface: 589.341	Positive charged surface: 328.915	Negative charged surface: 260.426	Volume: 305
Hydrophobic surface: 478.42	Hydrophilic surface: 110.921

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.