MMsINC Database Search


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MMsINC code: MMs01395614

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1N1CCN(S(=O)(=O)c2cc(C)c(cc2)C)CC1

InChI:

InChI=1/C18H21ClN2O2S/c1-14-7-8-16(13-15(14)2)24(22,23)21-11-9-20(10-12-21)18-6-4-3-5-17(18)19/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)=134.756 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.85116	SlogP: 3.46774	Reactive groups: 0

Topological Properties
Globularity: 0.0787431	Sterimol/B1: 3.79645	Sterimol/B2: 3.9084	Sterimol/B3: 4.65744
Sterimol/B4: 5.68664	Sterimol/L: 18.0384

Surface and Volume Properties
Accessible surface: 594.129	Positive charged surface: 329.414	Negative charged surface: 264.715	Volume: 336.25
Hydrophobic surface: 530.421	Hydrophilic surface: 63.708

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.