MMsINC Database Search


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MMsINC code: MMs00895026

Type: Neutral
Formula: C₁₉H₂₃ClN₂O₃S

SMILES:

Clc1cc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2C)c(OC)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-15-5-3-4-6-16(15)14-21-9-11-22(12-10-21)26(23,24)19-13-17(20)7-8-18(19)25-2/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3265 kcal/mol

Physical Properties
Molecular Weight: 394.923 g/mol	logS: -4.37166	SlogP: 3.42992	Reactive groups: 0

Topological Properties
Globularity: 0.132644	Sterimol/B1: 2.95693	Sterimol/B2: 3.01396	Sterimol/B3: 5.67723
Sterimol/B4: 7.60832	Sterimol/L: 15.7241

Surface and Volume Properties
Accessible surface: 620.779	Positive charged surface: 365.472	Negative charged surface: 255.307	Volume: 358.875
Hydrophobic surface: 562.141	Hydrophilic surface: 58.638

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

MMs00895027
CHEMDIV-ZINC02939807