MMsINC Database Search


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MMsINC code: MMs00165762

Type: Neutral
Formula: C₁₅H₁₅Cl₂N₃O₃S

SMILES:

Clc1ccc(Cl)cc1N(S(=O)(=O)C)CC(=O)NCc1ccncc1

InChI:

InChI=1/C15H15Cl2N3O3S/c1-24(22,23)20(14-8-12(16)2-3-13(14)17)10-15(21)19-9-11-4-6-18-7-5-11/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)=69.8336 kcal/mol

Physical Properties
Molecular Weight: 388.275 g/mol	logS: -3.44935	SlogP: 2.7372	Reactive groups: 0

Topological Properties
Globularity: 0.0835112	Sterimol/B1: 2.47261	Sterimol/B2: 3.86494	Sterimol/B3: 4.28451
Sterimol/B4: 9.0647	Sterimol/L: 15.0183

Surface and Volume Properties
Accessible surface: 595.677	Positive charged surface: 309.501	Negative charged surface: 286.176	Volume: 321.625
Hydrophobic surface: 483.85	Hydrophilic surface: 111.827

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.