MMsINC Database Search


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MMsINC code: MMs00744820

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1cc(Cl)c(OC)cc1

InChI:

InChI=1/C15H12Cl2N2O2S/c1-21-13-7-6-9(8-12(13)17)18-15(22)19-14(20)10-4-2-3-5-11(10)16/h2-8H,1H3,(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.424 kcal/mol

Physical Properties
Molecular Weight: 355.245 g/mol	logS: -6.33732	SlogP: 4.1288	Reactive groups: 0

Topological Properties
Globularity: 0.0173179	Sterimol/B1: 2.54166	Sterimol/B2: 3.65769	Sterimol/B3: 3.75312
Sterimol/B4: 5.93482	Sterimol/L: 18.2256

Surface and Volume Properties
Accessible surface: 562.168	Positive charged surface: 274.36	Negative charged surface: 287.808	Volume: 294.375
Hydrophobic surface: 457.995	Hydrophilic surface: 104.173

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.