MMsINC Database Search


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MMsINC code: MMs00513639

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3ccc(cc3)C)CC2)ccc1C

InChI:

InChI=1/C18H21ClN2O2S/c1-14-3-7-17(8-4-14)24(22,23)21-11-9-20(10-12-21)16-6-5-15(2)18(19)13-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.446 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.53771	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.0441119	Sterimol/B1: 2.32467	Sterimol/B2: 3.38581	Sterimol/B3: 4.85656
Sterimol/B4: 5.77189	Sterimol/L: 18.9766

Surface and Volume Properties
Accessible surface: 595.53	Positive charged surface: 329.929	Negative charged surface: 265.601	Volume: 334.25
Hydrophobic surface: 530.47	Hydrophilic surface: 65.06

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.