MMsINC Database Search


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MMsINC code: MMs01689526

Type: Neutral
Formula: C₁₇H₁₆ClN₃O₂S₂

SMILES:

Clc1nc2c(cc1CSc1ncc(S(=O)(=O)N(C)C)cc1)cccc2

InChI:

InChI=1/C17H16ClN3O2S2/c1-21(2)25(22,23)14-7-8-16(19-10-14)24-11-13-9-12-5-3-4-6-15(12)20-17(13)18/h3-10H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5096 kcal/mol

Physical Properties
Molecular Weight: 393.919 g/mol	logS: -4.77495	SlogP: 4.0922	Reactive groups: 0

Topological Properties
Globularity: 0.0432958	Sterimol/B1: 2.87117	Sterimol/B2: 3.38656	Sterimol/B3: 4.94954
Sterimol/B4: 5.44158	Sterimol/L: 19.6006

Surface and Volume Properties
Accessible surface: 618.231	Positive charged surface: 348.131	Negative charged surface: 265.46	Volume: 338
Hydrophobic surface: 493.241	Hydrophilic surface: 124.99

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.