MMsINC Database Search


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MMsINC code: MMs01253265

Type: Neutral
Formula: C₁₅H₁₄Cl₂N₂S

SMILES:

Clc1cccc(NC(=S)Nc2cccc(Cl)c2C)c1C

InChI:

InChI=1/C15H14Cl2N2S/c1-9-11(16)5-3-7-13(9)18-15(20)19-14-8-4-6-12(17)10(14)2/h3-8H,1-2H3,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.01 kcal/mol

Physical Properties
Molecular Weight: 325.263 g/mol	logS: -6.25821	SlogP: 5.41914	Reactive groups: 0

Topological Properties
Globularity: 0.0968273	Sterimol/B1: 2.29499	Sterimol/B2: 2.37587	Sterimol/B3: 4.6897
Sterimol/B4: 5.80082	Sterimol/L: 16.2712

Surface and Volume Properties
Accessible surface: 528.348	Positive charged surface: 234.835	Negative charged surface: 293.513	Volume: 288.625
Hydrophobic surface: 464.036	Hydrophilic surface: 64.312

Pharmacophoric Properties
Hydrogen bond donors: 2	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.