MMsINC Database Search


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MMsINC code: MMs02651767

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3917 kcal/mol

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

Topological Properties
Globularity: 0.0395592	Sterimol/B1: 2.64869	Sterimol/B2: 3.16119	Sterimol/B3: 4.4115
Sterimol/B4: 4.73024	Sterimol/L: 21.5266

Surface and Volume Properties
Accessible surface: 604.727	Positive charged surface: 287.982	Negative charged surface: 316.745	Volume: 306.375
Hydrophobic surface: 524.48	Hydrophilic surface: 80.247

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.