MMsINC Database Search


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MMsINC code: MMs03131290

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₃S₃

SMILES:

Clc1sc(S(=O)(=O)\N=C/2\SC(c3ccccc3)C(=O)N\2CC)cc1

InChI:

InChI=1/C15H13ClN2O3S3/c1-2-18-14(19)13(10-6-4-3-5-7-10)23-15(18)17-24(20,21)12-9-8-11(16)22-12/h3-9,13H,2H2,1H3/b17-15+/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.437 kcal/mol

Physical Properties
Molecular Weight: 400.931 g/mol	logS: -6.4885	SlogP: 3.8783	Reactive groups: 0

Topological Properties
Globularity: 0.0662937	Sterimol/B1: 2.13429	Sterimol/B2: 2.93124	Sterimol/B3: 4.63097
Sterimol/B4: 8.64542	Sterimol/L: 17.5225

Surface and Volume Properties
Accessible surface: 589.39	Positive charged surface: 224.017	Negative charged surface: 365.372	Volume: 320.125
Hydrophobic surface: 454.564	Hydrophilic surface: 134.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.