MMsINC Database Search


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MMsINC code: MMs01145630

Type: Neutral
Formula: C₁₆H₁₃Cl₂NOS

SMILES:

Clc1ccccc1C(=O)N1CCSC1c1cc(Cl)ccc1

InChI:

InChI=1/C16H13Cl2NOS/c17-12-5-3-4-11(10-12)16-19(8-9-21-16)15(20)13-6-1-2-7-14(13)18/h1-7,10,16H,8-9H2/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.775 kcal/mol

Physical Properties
Molecular Weight: 338.258 g/mol	logS: -5.68295	SlogP: 4.9767	Reactive groups: 0

Topological Properties
Globularity: 0.195952	Sterimol/B1: 3.34702	Sterimol/B2: 3.84456	Sterimol/B3: 6.12366
Sterimol/B4: 6.43802	Sterimol/L: 13.7868

Surface and Volume Properties
Accessible surface: 522.496	Positive charged surface: 231.942	Negative charged surface: 290.554	Volume: 293.5
Hydrophobic surface: 465.258	Hydrophilic surface: 57.238

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.