MMsINC Database Search


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MMsINC code: MMs02462564

Type: Neutral
Formula: C₁₅H₁₅ClOS

SMILES:

ClC(C(S(=O)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C15H15ClOS/c1-12(15(16)13-8-4-2-5-9-13)18(17)14-10-6-3-7-11-14/h2-12,15H,1H3/t12-,15-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4007 kcal/mol

Physical Properties
Molecular Weight: 278.803 g/mol	logS: -4.53544	SlogP: 4.2583	Reactive groups: 0

Topological Properties
Globularity: 0.133171	Sterimol/B1: 2.4195	Sterimol/B2: 3.11093	Sterimol/B3: 4.6266
Sterimol/B4: 6.5513	Sterimol/L: 13.6394

Surface and Volume Properties
Accessible surface: 489.806	Positive charged surface: 244.16	Negative charged surface: 245.646	Volume: 263
Hydrophobic surface: 388.343	Hydrophilic surface: 101.463

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