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MMsINC code: MMs03821403

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

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

InChI:

InChI=1/C19H19ClN2O4S/c1-11(2)10-26-14-6-3-12(4-7-14)17(23)22-19(27)21-16-8-5-13(20)9-15(16)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)=136.611 kcal/mol

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

Topological Properties
Globularity: 0.0185774	Sterimol/B1: 3.07206	Sterimol/B2: 3.25711	Sterimol/B3: 3.56028
Sterimol/B4: 6.70187	Sterimol/L: 21.5876

Surface and Volume Properties
Accessible surface: 675.645	Positive charged surface: 363.155	Negative charged surface: 312.49	Volume: 357.625
Hydrophobic surface: 444.884	Hydrophilic surface: 230.761

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

MMs03821404
PUBCHEM-ZINC06616165