MMsINC Database Search


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MMsINC code: MMs00680627

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1cc(OC)ccc1

InChI:

InChI=1/C15H12Cl2N2O2S/c1-21-11-4-2-3-10(8-11)18-15(22)19-14(20)12-6-5-9(16)7-13(12)17/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)=134.877 kcal/mol

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

Topological Properties
Globularity: 0.0202666	Sterimol/B1: 2.39141	Sterimol/B2: 3.05908	Sterimol/B3: 3.73954
Sterimol/B4: 5.65496	Sterimol/L: 18.9887

Surface and Volume Properties
Accessible surface: 561.908	Positive charged surface: 269.25	Negative charged surface: 292.659	Volume: 296.625
Hydrophobic surface: 451.834	Hydrophilic surface: 110.074

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.