MMsINC Database Search


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MMsINC code: MMs01501411

Type: Neutral
Formula: C₂₁H₂₃ClN₂O₄S

SMILES:

Clc1ccccc1\C=C\C(=O)N1CCN(S(=O)(=O)c2ccc(OCC)cc2)CC1

InChI:

InChI=1/C21H23ClN2O4S/c1-2-28-18-8-10-19(11-9-18)29(26,27)24-15-13-23(14-16-24)21(25)12-7-17-5-3-4-6-20(17)22/h3-12H,2,13-16H2,1H3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9501 kcal/mol

Physical Properties
Molecular Weight: 434.944 g/mol	logS: -4.89946	SlogP: 3.285	Reactive groups: 0

Topological Properties
Globularity: 0.0607008	Sterimol/B1: 2.45126	Sterimol/B2: 3.76049	Sterimol/B3: 5.46067
Sterimol/B4: 8.55252	Sterimol/L: 20.1733

Surface and Volume Properties
Accessible surface: 702.033	Positive charged surface: 388.776	Negative charged surface: 313.257	Volume: 391.75
Hydrophobic surface: 584.237	Hydrophilic surface: 117.796

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.