MMsINC Database Search


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MMsINC code: MMs00887860

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1ccccc1C[NH+]1CCN(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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8792 kcal/mol

Physical Properties
Molecular Weight: 365.905 g/mol	logS: -4.29689	SlogP: 2.00422	Reactive groups: 0

Topological Properties
Globularity: 0.112995	Sterimol/B1: 2.49252	Sterimol/B2: 3.73838	Sterimol/B3: 4.87814
Sterimol/B4: 7.73861	Sterimol/L: 16.2609

Surface and Volume Properties
Accessible surface: 601.698	Positive charged surface: 345.585	Negative charged surface: 256.113	Volume: 343.375
Hydrophobic surface: 521.903	Hydrophilic surface: 79.795

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00887859
CHEMDIV-ZINC02770440