MMsINC Database Search


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MMsINC code: MMs00235628

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₃S

SMILES:

Clc1cc2nc([nH]c2cc1)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C19H20ClN3O3S/c1-26-15-3-5-16(6-4-15)27(24,25)23-10-8-13(9-11-23)19-21-17-7-2-14(20)12-18(17)22-19/h2-7,12-13H,8-11H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1201 kcal/mol

Physical Properties
Molecular Weight: 405.906 g/mol	logS: -4.59094	SlogP: 3.7932	Reactive groups: 0

Topological Properties
Globularity: 0.117029	Sterimol/B1: 2.5274	Sterimol/B2: 3.09416	Sterimol/B3: 4.65533
Sterimol/B4: 9.38775	Sterimol/L: 16.5088

Surface and Volume Properties
Accessible surface: 631.524	Positive charged surface: 365.972	Negative charged surface: 265.552	Volume: 354.75
Hydrophobic surface: 527.602	Hydrophilic surface: 103.922

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.