MMsINC Database Search


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MMsINC code: MMs01999922

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)c2cnc3c(cccc3)c2N2CCOCC2)cc1

InChI:

InChI=1/C19H17ClN2O3S/c20-14-5-7-15(8-6-14)26(23,24)18-13-21-17-4-2-1-3-16(17)19(18)22-9-11-25-12-10-22/h1-8,13H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.215 kcal/mol

Physical Properties
Molecular Weight: 388.875 g/mol	logS: -4.89115	SlogP: 3.5576	Reactive groups: 0

Topological Properties
Globularity: 0.221329	Sterimol/B1: 3.47729	Sterimol/B2: 4.90517	Sterimol/B3: 5.56381
Sterimol/B4: 5.74754	Sterimol/L: 14.5753

Surface and Volume Properties
Accessible surface: 547.239	Positive charged surface: 289.154	Negative charged surface: 254.641	Volume: 332.5
Hydrophobic surface: 451.673	Hydrophilic surface: 95.566

Pharmacophoric Properties
Hydrogen bond donors: 0	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.