MMsINC Database Search


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MMsINC code: MMs00681264

Type: Neutral
Formula: C₁₅H₁₂Cl₂N₂O₂S

SMILES:

Clc1cc(Cl)ccc1C(=O)NC(=S)Nc1ccccc1OC

InChI:

InChI=1/C15H12Cl2N2O2S/c1-21-13-5-3-2-4-12(13)18-15(22)19-14(20)10-7-6-9(16)8-11(10)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)=133.76 kcal/mol

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

Topological Properties
Globularity: 0.0289458	Sterimol/B1: 2.508	Sterimol/B2: 2.89854	Sterimol/B3: 3.48884
Sterimol/B4: 7.26738	Sterimol/L: 17.3005

Surface and Volume Properties
Accessible surface: 558.814	Positive charged surface: 270.933	Negative charged surface: 287.881	Volume: 294.25
Hydrophobic surface: 459.424	Hydrophilic surface: 99.39

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.