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MMsINC code: MMs00705181

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OCCCC)cc2)ccc1C(O)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-2-3-10-26-14-7-4-12(5-8-14)17(23)22-19(27)21-13-6-9-15(18(24)25)16(20)11-13/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)=135.966 kcal/mol

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

Topological Properties
Globularity: 0.0115643	Sterimol/B1: 2.58723	Sterimol/B2: 3.08841	Sterimol/B3: 3.53827
Sterimol/B4: 6.22073	Sterimol/L: 23.2813

Surface and Volume Properties
Accessible surface: 681.662	Positive charged surface: 383.185	Negative charged surface: 298.477	Volume: 359.25
Hydrophobic surface: 456.937	Hydrophilic surface: 224.725

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

MMs00705182
CHEMBRIDGE-ZINC02238406