MMsINC Database Search


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MMsINC code: MMs02149946

Type: Neutral
Formula: C₁₆H₁₂Cl₂N₂O₂S₃

SMILES:

Clc1cc(Cl)ccc1S(=O)(=O)CCSc1nc(ccn1)-c1sccc1

InChI:

InChI=1/C16H12Cl2N2O2S3/c17-11-3-4-15(12(18)10-11)25(21,22)9-8-24-16-19-6-5-13(20-16)14-2-1-7-23-14/h1-7,10H,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1426 kcal/mol

Physical Properties
Molecular Weight: 431.388 g/mol	logS: -7.33222	SlogP: 5.0779	Reactive groups: 0

Topological Properties
Globularity: 0.0268255	Sterimol/B1: 2.50359	Sterimol/B2: 3.06807	Sterimol/B3: 4.72097
Sterimol/B4: 6.7971	Sterimol/L: 21.4363

Surface and Volume Properties
Accessible surface: 636.797	Positive charged surface: 248.641	Negative charged surface: 388.156	Volume: 343.75
Hydrophobic surface: 519.595	Hydrophilic surface: 117.202

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.