MMsINC Database Search


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MMsINC code: MMs00887859

Type: Neutral
Formula: C₁₈H₂₁ClN₂O₂S

SMILES:

Clc1ccccc1CN1CCN(S(=O)(=O)c2ccc(cc2)C)CC1

InChI:

InChI=1/C18H21ClN2O2S/c1-15-6-8-17(9-7-15)24(22,23)21-12-10-20(11-13-21)14-16-4-2-3-5-18(16)19/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8872 kcal/mol

Physical Properties
Molecular Weight: 364.897 g/mol	logS: -4.32128	SlogP: 3.42132	Reactive groups: 0

Topological Properties
Globularity: 0.0981747	Sterimol/B1: 2.88256	Sterimol/B2: 4.20748	Sterimol/B3: 5.13778
Sterimol/B4: 6.54357	Sterimol/L: 16.8318

Surface and Volume Properties
Accessible surface: 593.747	Positive charged surface: 341.656	Negative charged surface: 252.091	Volume: 335.5
Hydrophobic surface: 533.931	Hydrophilic surface: 59.816

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

MMs00887860
CHEMDIV-ZINC02770440