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MMsINC code: MMs01761879

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(OC)cc2)ccc1C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-5-2-9(3-6-11)14(20)19-16(24)18-10-4-7-12(15(21)22)13(17)8-10/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)=138.314 kcal/mol

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

Topological Properties
Globularity: 0.013986	Sterimol/B1: 2.66667	Sterimol/B2: 3.16488	Sterimol/B3: 3.32861
Sterimol/B4: 5.48374	Sterimol/L: 20.2226

Surface and Volume Properties
Accessible surface: 581.366	Positive charged surface: 311.949	Negative charged surface: 269.417	Volume: 307.75
Hydrophobic surface: 377.964	Hydrophilic surface: 203.402

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

MMs01761880
IBS-ZINC01160461