MMsINC Database Search


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MMsINC code: MMs01611106

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1ccccc1CN(C(=O)c1ccc(S(=O)(=O)NCc2occc2)cc1)C

InChI:

InChI=1/C20H19ClN2O4S/c1-23(14-16-5-2-3-7-19(16)21)20(24)15-8-10-18(11-9-15)28(25,26)22-13-17-6-4-12-27-17/h2-12,22H,13-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4965 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -5.28466	SlogP: 4.2165	Reactive groups: 0

Topological Properties
Globularity: 0.0860293	Sterimol/B1: 3.20481	Sterimol/B2: 3.40391	Sterimol/B3: 5.38073
Sterimol/B4: 7.3584	Sterimol/L: 17.4337

Surface and Volume Properties
Accessible surface: 653.893	Positive charged surface: 326.332	Negative charged surface: 327.561	Volume: 368.75
Hydrophobic surface: 520.518	Hydrophilic surface: 133.375

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.