MMsINC Database Search


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MMsINC code: MMs01240653

Type: Neutral
Formula: C₁₉H₁₅ClOS₂

SMILES:

Clc1ccc(cc1)C(Sc1ccccc1)CC(=O)c1sccc1

InChI:

InChI=1/C19H15ClOS2/c20-15-10-8-14(9-11-15)19(23-16-5-2-1-3-6-16)13-17(21)18-7-4-12-22-18/h1-12,19H,13H2/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.4899 kcal/mol

Physical Properties
Molecular Weight: 358.913 g/mol	logS: -6.69631	SlogP: 6.6034	Reactive groups: 0

Topological Properties
Globularity: 0.102024	Sterimol/B1: 2.59165	Sterimol/B2: 3.25843	Sterimol/B3: 4.07584
Sterimol/B4: 9.52232	Sterimol/L: 15.494

Surface and Volume Properties
Accessible surface: 589.826	Positive charged surface: 251.21	Negative charged surface: 338.617	Volume: 327.5
Hydrophobic surface: 544.829	Hydrophilic surface: 44.997

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.