MMsINC Database Search


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MMsINC code: MMs00054054

Type: Neutral
Formula: C₁₄H₁₃Cl₃N₂O₂S

SMILES:

ClC(C(=O)Nc1ccccc1C(=O)N1CCSCC1)=C(Cl)Cl

InChI:

InChI=1/C14H13Cl3N2O2S/c15-11(12(16)17)13(20)18-10-4-2-1-3-9(10)14(21)19-5-7-22-8-6-19/h1-4H,5-8H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.162 kcal/mol

Physical Properties
Molecular Weight: 379.695 g/mol	logS: -5.75655	SlogP: 3.9174	Reactive groups: 0

Topological Properties
Globularity: 0.0563148	Sterimol/B1: 2.53298	Sterimol/B2: 2.7479	Sterimol/B3: 3.99836
Sterimol/B4: 8.25888	Sterimol/L: 15.4442

Surface and Volume Properties
Accessible surface: 549.929	Positive charged surface: 249.32	Negative charged surface: 300.61	Volume: 303.25
Hydrophobic surface: 455.829	Hydrophilic surface: 94.1

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.