MMsINC Database Search


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MMsINC code: MMs01602347

Type: Neutral
Formula: C₁₈H₁₈ClNO₂S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)C=1CCc2c(C=1)cccc2)C

InChI:

InChI=1/C18H18ClNO2S/c1-20(13-14-5-4-8-17(19)11-14)23(21,22)18-10-9-15-6-2-3-7-16(15)12-18/h2-8,11-12H,9-10,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.6994 kcal/mol

Physical Properties
Molecular Weight: 347.866 g/mol	logS: -4.38183	SlogP: 4.35527	Reactive groups: 0

Topological Properties
Globularity: 0.0560714	Sterimol/B1: 1.969	Sterimol/B2: 3.2463	Sterimol/B3: 4.19968
Sterimol/B4: 6.30727	Sterimol/L: 17.6033

Surface and Volume Properties
Accessible surface: 569.577	Positive charged surface: 304.079	Negative charged surface: 265.498	Volume: 320
Hydrophobic surface: 520.575	Hydrophilic surface: 49.002

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.