MMsINC Database Search


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MMsINC code: MMs03790006

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCC(Nc3cc(C)c(cc3)C)CC2)cc1

InChI:

InChI=1/C19H23ClN2O2S/c1-14-3-6-18(13-15(14)2)21-17-9-11-22(12-10-17)25(23,24)19-7-4-16(20)5-8-19/h3-8,13,17,21H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5686 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -5.12375	SlogP: 4.22204	Reactive groups: 0

Topological Properties
Globularity: 0.0923813	Sterimol/B1: 3.28691	Sterimol/B2: 3.90011	Sterimol/B3: 5.03591
Sterimol/B4: 6.65344	Sterimol/L: 16.4161

Surface and Volume Properties
Accessible surface: 620.128	Positive charged surface: 338.101	Negative charged surface: 282.028	Volume: 352.625
Hydrophobic surface: 547.282	Hydrophilic surface: 72.846

Pharmacophoric Properties
Hydrogen bond donors: 1	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.