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MMsINC code: MMs03797809

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OCC(C)C)ccc2)cc1C(O)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-5-3-4-12(8-14)17(23)22-19(27)21-13-6-7-16(20)15(9-13)18(24)25/h3-9,11H,10H2,1-2H3,(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)=137.378 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -6.30318	SlogP: 4.1998	Reactive groups: 0

Topological Properties
Globularity: 0.0242922	Sterimol/B1: 2.69119	Sterimol/B2: 3.97184	Sterimol/B3: 4.67003
Sterimol/B4: 5.39755	Sterimol/L: 21.7017

Surface and Volume Properties
Accessible surface: 666.947	Positive charged surface: 370.103	Negative charged surface: 296.844	Volume: 360.375
Hydrophobic surface: 432.16	Hydrophilic surface: 234.787

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

MMs03797810
PUBCHEM-ZINC06563777