MMsINC Database Search


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MMsINC code: MMs01444561

Type: Neutral
Formula: C₁₅H₉Cl₃N₂S

SMILES:

Clc1c(N2C(=CNC2=S)c2ccc(Cl)cc2)cccc1Cl

InChI:

InChI=1/C15H9Cl3N2S/c16-10-6-4-9(5-7-10)13-8-19-15(21)20(13)12-3-1-2-11(17)14(12)18/h1-8H,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.872 kcal/mol

Physical Properties
Molecular Weight: 355.676 g/mol	logS: -7.23351	SlogP: 5.3399	Reactive groups: 0

Topological Properties
Globularity: 0.159375	Sterimol/B1: 2.42903	Sterimol/B2: 4.5823	Sterimol/B3: 5.98921
Sterimol/B4: 6.94329	Sterimol/L: 11.7723

Surface and Volume Properties
Accessible surface: 515.41	Positive charged surface: 164.998	Negative charged surface: 350.412	Volume: 289.375
Hydrophobic surface: 420.085	Hydrophilic surface: 95.325

Pharmacophoric Properties
Hydrogen bond donors: 1	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.