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MMsINC code: MMs00801905

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(NC(=S)NC(=O)c2ccc(OC)cc2)cc1C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-5-2-9(3-6-11)14(20)19-16(24)18-10-4-7-13(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)=136.972 kcal/mol

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

Topological Properties
Globularity: 0.0225921	Sterimol/B1: 2.48437	Sterimol/B2: 3.66492	Sterimol/B3: 4.06204
Sterimol/B4: 5.54449	Sterimol/L: 19.4773

Surface and Volume Properties
Accessible surface: 580.009	Positive charged surface: 313.184	Negative charged surface: 266.825	Volume: 306
Hydrophobic surface: 379.996	Hydrophilic surface: 200.013

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

MMs00801906
CHEMBRIDGE-ZINC04845477