MMsINC Database Search


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MMsINC code: MMs00945558

Type: Neutral
Formula: C₁₈H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(NS(=O)(=O)c2sccc2)cc1

InChI:

InChI=1/C18H15ClN2O3S2/c19-15-7-3-13(4-8-15)12-20-18(22)14-5-9-16(10-6-14)21-26(23,24)17-2-1-11-25-17/h1-11,21H,12H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.5536 kcal/mol

Physical Properties
Molecular Weight: 406.914 g/mol	logS: -5.66005	SlogP: 4.3987	Reactive groups: 0

Topological Properties
Globularity: 0.0963826	Sterimol/B1: 2.43686	Sterimol/B2: 3.39522	Sterimol/B3: 5.18755
Sterimol/B4: 6.58062	Sterimol/L: 18.7666

Surface and Volume Properties
Accessible surface: 637.923	Positive charged surface: 278.203	Negative charged surface: 359.72	Volume: 342.75
Hydrophobic surface: 504.508	Hydrophilic surface: 133.415

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.