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MMsINC code: MMs03836321

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(C(O)=O)c(NC(=S)NC(=O)c2ccc(OCCCC)cc2)cc1

InChI:

InChI=1/C19H19ClN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-16-9-6-13(20)11-15(16)18(24)25/h4-9,11H,2-3,10H2,1H3,(H,24,25)(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.595 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.61663	SlogP: 4.3439	Reactive groups: 0

Topological Properties
Globularity: 0.0154697	Sterimol/B1: 2.70385	Sterimol/B2: 3.16563	Sterimol/B3: 4.268
Sterimol/B4: 6.33863	Sterimol/L: 22.5298

Surface and Volume Properties
Accessible surface: 677.358	Positive charged surface: 371.34	Negative charged surface: 306.017	Volume: 358
Hydrophobic surface: 463.923	Hydrophilic surface: 213.435

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs03836322
PUBCHEM-ZINC06656576