MMsINC Database Search


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MMsINC code: MMs02174670

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂S

SMILES:

Clc1ccc(cc1)-c1nc(ncc1Sc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H12Cl2N2S/c1-11-20-10-16(22-15-8-6-14(19)7-9-15)17(21-11)12-2-4-13(18)5-3-12/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4186 kcal/mol

Physical Properties
Molecular Weight: 347.269 g/mol	logS: -6.98905	SlogP: 5.91002	Reactive groups: 0

Topological Properties
Globularity: 0.0869033	Sterimol/B1: 2.15805	Sterimol/B2: 3.26368	Sterimol/B3: 4.06271
Sterimol/B4: 10.1737	Sterimol/L: 16.2664

Surface and Volume Properties
Accessible surface: 565.828	Positive charged surface: 250.172	Negative charged surface: 311.871	Volume: 302.875
Hydrophobic surface: 514.875	Hydrophilic surface: 50.953

Pharmacophoric Properties
Hydrogen bond donors: 0	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.