MMsINC Database Search


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MMsINC code: MMs00187901

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃S

SMILES:

Clc1ccccc1\C=C\C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1

InChI:

InChI=1/C20H21ClN2O3S/c21-19-7-3-2-6-16(19)8-13-20(24)22-17-9-11-18(12-10-17)27(25,26)23-14-4-1-5-15-23/h2-3,6-13H,1,4-5,14-15H2,(H,22,24)/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4245 kcal/mol

Physical Properties
Molecular Weight: 404.918 g/mol	logS: -5.26269	SlogP: 4.1665	Reactive groups: 0

Topological Properties
Globularity: 0.0295134	Sterimol/B1: 2.8482	Sterimol/B2: 2.89521	Sterimol/B3: 5.17119
Sterimol/B4: 6.1253	Sterimol/L: 21.3414

Surface and Volume Properties
Accessible surface: 658.338	Positive charged surface: 353.279	Negative charged surface: 305.059	Volume: 363.125
Hydrophobic surface: 560.79	Hydrophilic surface: 97.548

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.