MMsINC Database Search


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MMsINC code: MMs00618557

Type: Neutral
Formula: C₁₆H₁₅Cl₂NOS

SMILES:

Clc1cc(C)c(NC(=O)CSCc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H15Cl2NOS/c1-11-8-14(18)6-7-15(11)19-16(20)10-21-9-12-2-4-13(17)5-3-12/h2-8H,9-10H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9694 kcal/mol

Physical Properties
Molecular Weight: 340.274 g/mol	logS: -5.9758	SlogP: 5.44012	Reactive groups: 0

Topological Properties
Globularity: 0.0385998	Sterimol/B1: 1.969	Sterimol/B2: 3.646	Sterimol/B3: 3.71748
Sterimol/B4: 6.83036	Sterimol/L: 19.4469

Surface and Volume Properties
Accessible surface: 589.466	Positive charged surface: 274.841	Negative charged surface: 314.625	Volume: 304
Hydrophobic surface: 523.22	Hydrophilic surface: 66.246

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

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Ions/Tautomers related molecules: no related molecules available.