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MMsINC code: MMs00675693

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccccc2OC)ccc1C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-5-3-2-4-11(13)14(20)19-16(24)18-9-6-7-10(15(21)22)12(17)8-9/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)=145.14 kcal/mol

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

Topological Properties
Globularity: 0.0177357	Sterimol/B1: 2.31108	Sterimol/B2: 2.50989	Sterimol/B3: 4.17737
Sterimol/B4: 7.38083	Sterimol/L: 18.2653

Surface and Volume Properties
Accessible surface: 574.66	Positive charged surface: 315.919	Negative charged surface: 258.741	Volume: 303.25
Hydrophobic surface: 383.255	Hydrophilic surface: 191.405

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

MMs00675694
CHEMBRIDGE-ZINC01159917