MMsINC Database Search


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MMsINC code: MMs00212350

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₄S

SMILES:

Clc1cc(ccc1)C(=O)N1CCN(S(=O)(=O)c2ccc(NC(=O)C)cc2)CC1

InChI:

InChI=1/C19H20ClN3O4S/c1-14(24)21-17-5-7-18(8-6-17)28(26,27)23-11-9-22(10-12-23)19(25)15-3-2-4-16(20)13-15/h2-8,13H,9-12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.812 kcal/mol

Physical Properties
Molecular Weight: 421.905 g/mol	logS: -4.2255	SlogP: 2.4451	Reactive groups: 0

Topological Properties
Globularity: 0.079606	Sterimol/B1: 3.16262	Sterimol/B2: 3.68513	Sterimol/B3: 5.13366
Sterimol/B4: 7.0971	Sterimol/L: 18.2016

Surface and Volume Properties
Accessible surface: 655.77	Positive charged surface: 353.503	Negative charged surface: 302.267	Volume: 367.375
Hydrophobic surface: 519.276	Hydrophilic surface: 136.494

Pharmacophoric Properties
Hydrogen bond donors: 1	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.