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MMsINC code: MMs03148293

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OC)ccc2)cc1C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-4-2-3-9(7-11)14(20)19-16(24)18-10-5-6-13(17)12(8-10)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)=134.94 kcal/mol

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

Topological Properties
Globularity: 0.0184044	Sterimol/B1: 3.03232	Sterimol/B2: 3.22528	Sterimol/B3: 4.05599
Sterimol/B4: 5.4471	Sterimol/L: 19.1764

Surface and Volume Properties
Accessible surface: 582.386	Positive charged surface: 318.678	Negative charged surface: 263.708	Volume: 306
Hydrophobic surface: 380.836	Hydrophilic surface: 201.55

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

MMs03148294
PUBCHEM-ZINC04657400