MMsINC Database Search


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MMsINC code: MMs02782237

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1cc(N(S(=O)(=O)c2ccc(cc2)C)CC(=O)NCc2occc2)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2835 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -6.02255	SlogP: 4.01952	Reactive groups: 0

Topological Properties
Globularity: 0.0884056	Sterimol/B1: 2.27627	Sterimol/B2: 3.48607	Sterimol/B3: 4.9674
Sterimol/B4: 11.0086	Sterimol/L: 17.113

Surface and Volume Properties
Accessible surface: 675.762	Positive charged surface: 334.666	Negative charged surface: 341.096	Volume: 370.25
Hydrophobic surface: 573.975	Hydrophilic surface: 101.787

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.