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MMsINC code: MMs03797795

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OCC(C)C)cc2)cc1C(O)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-6-3-12(4-7-14)17(23)22-19(27)21-13-5-8-16(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)=139.671 kcal/mol

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

Topological Properties
Globularity: 0.0231781	Sterimol/B1: 2.48572	Sterimol/B2: 3.08987	Sterimol/B3: 4.37574
Sterimol/B4: 5.90746	Sterimol/L: 21.6105

Surface and Volume Properties
Accessible surface: 676.431	Positive charged surface: 373.086	Negative charged surface: 303.346	Volume: 359.75
Hydrophobic surface: 438.881	Hydrophilic surface: 237.55

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

MMs03797796
PUBCHEM-ZINC06563766