MMsINC Database Search


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MMsINC code: MMs00210501

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃S₂

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)C(=O)c2sccc2)cc1

InChI:

InChI=1/C15H15ClN2O3S2/c16-12-3-5-13(6-4-12)23(20,21)18-9-7-17(8-10-18)15(19)14-2-1-11-22-14/h1-6,11H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.2806 kcal/mol

Physical Properties
Molecular Weight: 370.881 g/mol	logS: -3.82272	SlogP: 2.5482	Reactive groups: 0

Topological Properties
Globularity: 0.100171	Sterimol/B1: 3.15101	Sterimol/B2: 3.15456	Sterimol/B3: 5.31236
Sterimol/B4: 5.94147	Sterimol/L: 16.4212

Surface and Volume Properties
Accessible surface: 567.453	Positive charged surface: 262.619	Negative charged surface: 304.834	Volume: 305.125
Hydrophobic surface: 478.935	Hydrophilic surface: 88.518

Pharmacophoric Properties
Hydrogen bond donors: 0	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.