MMsINC Database Search


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MMsINC code: MMs01214231

Type: Neutral
Formula: C₁₃H₁₅ClN₂O₂S

SMILES:

Clc1ccccc1C1SCC(=O)N1C(C(=O)NC)C

InChI:

InChI=1/C13H15ClN2O2S/c1-8(12(18)15-2)16-11(17)7-19-13(16)9-5-3-4-6-10(9)14/h3-6,8,13H,7H2,1-2H3,(H,15,18)/t8-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5913 kcal/mol

Physical Properties
Molecular Weight: 298.794 g/mol	logS: -3.68054	SlogP: 2.144	Reactive groups: 0

Topological Properties
Globularity: 0.245812	Sterimol/B1: 1.969	Sterimol/B2: 3.78938	Sterimol/B3: 5.98707
Sterimol/B4: 6.98122	Sterimol/L: 12.5082

Surface and Volume Properties
Accessible surface: 483.488	Positive charged surface: 277.509	Negative charged surface: 205.979	Volume: 262
Hydrophobic surface: 367.801	Hydrophilic surface: 115.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.