MMsINC Database Search


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MMsINC code: MMs01627665

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₃S₂

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2sccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4946 kcal/mol

Physical Properties
Molecular Weight: 370.881 g/mol	logS: -3.98106	SlogP: 2.5482	Reactive groups: 0

Topological Properties
Globularity: 0.125564	Sterimol/B1: 3.06549	Sterimol/B2: 3.62609	Sterimol/B3: 5.58264
Sterimol/B4: 5.71007	Sterimol/L: 15.455

Surface and Volume Properties
Accessible surface: 563.082	Positive charged surface: 262.779	Negative charged surface: 300.303	Volume: 308.375
Hydrophobic surface: 475.865	Hydrophilic surface: 87.217

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.