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MMsINC code: MMs00775877

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1cc(C(=O)NC(=S)Nc2ccccc2C(O)=O)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-7-6-9(17)8-11(13)14(20)19-16(24)18-12-5-3-2-4-10(12)15(21)22/h2-8H,1H3,(H,21,22)(H2,18,19,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.431 kcal/mol

Physical Properties
Molecular Weight: 364.809 g/mol	logS: -5.57243	SlogP: 3.1736	Reactive groups: 0

Topological Properties
Globularity: 0.0381116	Sterimol/B1: 2.37162	Sterimol/B2: 2.49928	Sterimol/B3: 4.23486
Sterimol/B4: 8.24986	Sterimol/L: 15.8517

Surface and Volume Properties
Accessible surface: 575.129	Positive charged surface: 308.841	Negative charged surface: 266.288	Volume: 306.75
Hydrophobic surface: 392.093	Hydrophilic surface: 183.036

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

MMs00775878
CHEMBRIDGE-ZINC04674647