MMsINC Database Search


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MMsINC code: MMs00212266

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)Cc3ccccc3)CC2)cc1

InChI:

InChI=1/C19H21ClN2O4S/c20-17-6-8-18(9-7-17)26-14-19(23)21-10-12-22(13-11-21)27(24,25)15-16-4-2-1-3-5-16/h1-9H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.913 kcal/mol

Physical Properties
Molecular Weight: 408.906 g/mol	logS: -4.03691	SlogP: 2.6594	Reactive groups: 0

Topological Properties
Globularity: 0.0235563	Sterimol/B1: 3.05405	Sterimol/B2: 3.61095	Sterimol/B3: 3.69762
Sterimol/B4: 5.89775	Sterimol/L: 21.6919

Surface and Volume Properties
Accessible surface: 659.72	Positive charged surface: 366.428	Negative charged surface: 293.292	Volume: 362.25
Hydrophobic surface: 571.647	Hydrophilic surface: 88.073

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.