MMsINC Database Search


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MMsINC code: MMs02651766

Type: Neutral
Formula: C₁₆H₁₆Cl₂O₂S

SMILES:

Clc1ccc(cc1)CSCC(O)COc1ccc(Cl)cc1

InChI:

InChI=1/C16H16Cl2O2S/c17-13-3-1-12(2-4-13)10-21-11-15(19)9-20-16-7-5-14(18)6-8-16/h1-8,15,19H,9-11H2/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6989 kcal/mol

Physical Properties
Molecular Weight: 343.274 g/mol	logS: -5.46108	SlogP: 4.9329	Reactive groups: 0

Topological Properties
Globularity: 0.0387997	Sterimol/B1: 2.44052	Sterimol/B2: 3.71889	Sterimol/B3: 4.00859
Sterimol/B4: 4.8895	Sterimol/L: 21.5423

Surface and Volume Properties
Accessible surface: 606.525	Positive charged surface: 290.185	Negative charged surface: 316.341	Volume: 309.125
Hydrophobic surface: 528.487	Hydrophilic surface: 78.038

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.