MMsINC Database Search


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MMsINC code: MMs02780921

Type: Neutral
Formula: C₁₉H₂₁ClN₂O₃S

SMILES:

Clc1ccc(cc1)CN(S(=O)(=O)c1ccccc1)CC(=O)N1CCCC1

InChI:

InChI=1/C19H21ClN2O3S/c20-17-10-8-16(9-11-17)14-22(15-19(23)21-12-4-5-13-21)26(24,25)18-6-2-1-3-7-18/h1-3,6-11H,4-5,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6426 kcal/mol

Physical Properties
Molecular Weight: 392.907 g/mol	logS: -4.41959	SlogP: 3.4197	Reactive groups: 0

Topological Properties
Globularity: 0.100034	Sterimol/B1: 2.29621	Sterimol/B2: 3.21799	Sterimol/B3: 4.63771
Sterimol/B4: 10.245	Sterimol/L: 15.7396

Surface and Volume Properties
Accessible surface: 619.584	Positive charged surface: 347.124	Negative charged surface: 272.461	Volume: 355.5
Hydrophobic surface: 555.579	Hydrophilic surface: 64.005

Pharmacophoric Properties
Hydrogen bond donors: 0	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.