MMsINC Database Search


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MMsINC code: MMs02147945

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂S₂

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NC1CSC(SC1)C

InChI:

InChI=1/C16H16Cl2N2O2S2/c1-8-13(16(21)19-10-6-23-9(2)24-7-10)15(20-22-8)14-11(17)4-3-5-12(14)18/h3-5,9-10H,6-7H2,1-2H3,(H,19,21)/t9-,10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8703 kcal/mol

Physical Properties
Molecular Weight: 403.354 g/mol	logS: -6.69505	SlogP: 4.88122	Reactive groups: 0

Topological Properties
Globularity: 0.117602	Sterimol/B1: 2.13274	Sterimol/B2: 4.35184	Sterimol/B3: 4.88184
Sterimol/B4: 10.3822	Sterimol/L: 14.3508

Surface and Volume Properties
Accessible surface: 589.864	Positive charged surface: 272.599	Negative charged surface: 317.264	Volume: 337.5
Hydrophobic surface: 454.63	Hydrophilic surface: 135.234

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

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Ions/Tautomers related molecules: no related molecules available.