MMsINC Database Search


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MMsINC code: MMs01008384

Type: Neutral
Formula: C₁₈H₁₁Cl₂N₃S

SMILES:

Clc1cc(ccc1)C=1N=C(Nc2c(N=1)cc(Cl)cc2)c1sccc1

InChI:

InChI=1/C18H11Cl2N3S/c19-12-4-1-3-11(9-12)17-22-15-10-13(20)6-7-14(15)21-18(23-17)16-5-2-8-24-16/h1-10H,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9227 kcal/mol

Physical Properties
Molecular Weight: 372.279 g/mol	logS: -7.15323	SlogP: 6.0055	Reactive groups: 0

Topological Properties
Globularity: 4.38579e-07	Sterimol/B1: 2.17723	Sterimol/B2: 2.19277	Sterimol/B3: 6.83485
Sterimol/B4: 8.03082	Sterimol/L: 13.8897

Surface and Volume Properties
Accessible surface: 579.842	Positive charged surface: 206.015	Negative charged surface: 373.827	Volume: 318.875
Hydrophobic surface: 550.056	Hydrophilic surface: 29.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.