MMsINC Database Search


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MMsINC code: MMs02658645

Type: Neutral
Formula: C₁₅H₁₃ClOS

SMILES:

Clc1ccc(cc1)CSCC(=O)c1ccccc1

InChI:

InChI=1/C15H13ClOS/c16-14-8-6-12(7-9-14)10-18-11-15(17)13-4-2-1-3-5-13/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7571 kcal/mol

Physical Properties
Molecular Weight: 276.787 g/mol	logS: -5.18386	SlogP: 4.7225	Reactive groups: 0

Topological Properties
Globularity: 0.0463298	Sterimol/B1: 3.51138	Sterimol/B2: 3.61932	Sterimol/B3: 3.61954
Sterimol/B4: 4.22418	Sterimol/L: 18.1882

Surface and Volume Properties
Accessible surface: 522.611	Positive charged surface: 248.013	Negative charged surface: 274.598	Volume: 257.875
Hydrophobic surface: 454.654	Hydrophilic surface: 67.957

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.