MMsINC Database Search


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MMsINC code: MMs01251041

Type: Neutral
Formula: C₁₇H₁₄Cl₃N₃S

SMILES:

Clc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1CC

InChI:

InChI=1/C17H14Cl3N3S/c1-2-23-16(13-5-3-4-6-14(13)19)21-22-17(23)24-10-11-7-8-12(18)9-15(11)20/h3-9H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0726 kcal/mol

Physical Properties
Molecular Weight: 398.745 g/mol	logS: -8.48417	SlogP: 6.7503	Reactive groups: 0

Topological Properties
Globularity: 0.0737396	Sterimol/B1: 2.46139	Sterimol/B2: 2.55544	Sterimol/B3: 6.1506
Sterimol/B4: 6.66237	Sterimol/L: 19.3615

Surface and Volume Properties
Accessible surface: 613.02	Positive charged surface: 250.873	Negative charged surface: 362.147	Volume: 339.125
Hydrophobic surface: 530.184	Hydrophilic surface: 82.836

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.