MMsINC Database Search


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MMsINC code: MMs00513826

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1cc(N2CCN(S(=O)(=O)c3cc(C)c(cc3)C)CC2)ccc1C

InChI:

InChI=1/C19H23ClN2O2S/c1-14-5-7-18(12-16(14)3)25(23,24)22-10-8-21(9-11-22)17-6-4-15(2)19(20)13-17/h4-7,12-13H,8-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.263 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -5.01163	SlogP: 3.77616	Reactive groups: 0

Topological Properties
Globularity: 0.160667	Sterimol/B1: 2.2007	Sterimol/B2: 3.13933	Sterimol/B3: 5.16663
Sterimol/B4: 8.14544	Sterimol/L: 15.2936

Surface and Volume Properties
Accessible surface: 610.933	Positive charged surface: 345.342	Negative charged surface: 265.591	Volume: 348.125
Hydrophobic surface: 542.346	Hydrophilic surface: 68.587

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.