MMsINC Database Search


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MMsINC code: MMs00397504

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₂S

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)C(C)c2ccccc2)ccc1C

InChI:

InChI=1/C19H23ClN2O2S/c1-15-8-9-18(14-19(15)20)25(23,24)22-12-10-21(11-13-22)16(2)17-6-4-3-5-7-17/h3-9,14,16H,10-13H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.2304 kcal/mol

Physical Properties
Molecular Weight: 378.924 g/mol	logS: -4.33504	SlogP: 3.81142	Reactive groups: 0

Topological Properties
Globularity: 0.0807074	Sterimol/B1: 2.62695	Sterimol/B2: 3.66381	Sterimol/B3: 5.72519
Sterimol/B4: 5.80805	Sterimol/L: 17.5551

Surface and Volume Properties
Accessible surface: 614.28	Positive charged surface: 344.185	Negative charged surface: 270.095	Volume: 351.25
Hydrophobic surface: 540.388	Hydrophilic surface: 73.892

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00397505
ASINEX-ZINC04894994