MMsINC Database Search


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MMsINC code: MMs00169025

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N(CC(=O)NCc1ccncc1)C

InChI:

InChI=1/C15H15Cl2N3O3S/c1-20(10-15(21)19-9-11-4-6-18-7-5-11)24(22,23)14-8-12(16)2-3-13(14)17/h2-8H,9-10H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0674 kcal/mol

Physical Properties
Molecular Weight: 388.275 g/mol	logS: -3.44935	SlogP: 2.5917	Reactive groups: 0

Topological Properties
Globularity: 0.0602762	Sterimol/B1: 2.01583	Sterimol/B2: 3.45138	Sterimol/B3: 4.09948
Sterimol/B4: 8.75188	Sterimol/L: 16.5107

Surface and Volume Properties
Accessible surface: 589.924	Positive charged surface: 324.264	Negative charged surface: 265.659	Volume: 320.875
Hydrophobic surface: 476.413	Hydrophilic surface: 113.511

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.