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MMsINC code: MMs03830654

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)COc2ccc(cc2)C(C)C)cc1C(O)=O

InChI:

InChI=1/C19H19ClN2O4S/c1-11(2)12-3-6-14(7-4-12)26-10-17(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)=145.154 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -7.10323	SlogP: 4.0536	Reactive groups: 0

Topological Properties
Globularity: 0.0210411	Sterimol/B1: 1.96952	Sterimol/B2: 4.7892	Sterimol/B3: 4.8352
Sterimol/B4: 4.85013	Sterimol/L: 21.845

Surface and Volume Properties
Accessible surface: 678.194	Positive charged surface: 378.049	Negative charged surface: 300.145	Volume: 359.25
Hydrophobic surface: 428.874	Hydrophilic surface: 249.32

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

MMs03830655
PUBCHEM-ZINC06633800