MMsINC Database Search


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MMsINC code: MMs00143674

Type: Neutral
Formula: C₁₇H₁₉ClN₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)N2CCN(CC2)Cc2ccccc2)cc1

InChI:

InChI=1/C17H19ClN2O2S/c18-16-6-8-17(9-7-16)23(21,22)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5072 kcal/mol

Physical Properties
Molecular Weight: 350.87 g/mol	logS: -3.84736	SlogP: 3.1129	Reactive groups: 0

Topological Properties
Globularity: 0.134558	Sterimol/B1: 3.87358	Sterimol/B2: 4.36293	Sterimol/B3: 4.49035
Sterimol/B4: 5.74452	Sterimol/L: 15.5574

Surface and Volume Properties
Accessible surface: 567.816	Positive charged surface: 308.43	Negative charged surface: 259.386	Volume: 319.125
Hydrophobic surface: 504.005	Hydrophilic surface: 63.811

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

MMs00143675
ASINEX-ZINC00632240