MMsINC Database Search


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MMsINC code: MMs02152433

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₃S₃

SMILES:

Clc1ccc(S(=O)(=O)NNC(=O)c2sc(SC)c3c2CCC=C3)cc1

InChI:

InChI=1/C16H15ClN2O3S3/c1-23-16-13-5-3-2-4-12(13)14(24-16)15(20)18-19-25(21,22)11-8-6-10(17)7-9-11/h3,5-9,19H,2,4H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6785 kcal/mol

Physical Properties
Molecular Weight: 414.958 g/mol	logS: -6.29013	SlogP: 3.70607	Reactive groups: 0

Topological Properties
Globularity: 0.0407137	Sterimol/B1: 2.56111	Sterimol/B2: 2.7521	Sterimol/B3: 4.06119
Sterimol/B4: 9.53991	Sterimol/L: 16.5911

Surface and Volume Properties
Accessible surface: 616.285	Positive charged surface: 279.953	Negative charged surface: 336.332	Volume: 339.25
Hydrophobic surface: 442.338	Hydrophilic surface: 173.947

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.