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MMsINC code: MMs00722156

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1NC(=S)NC(=O)c1cc(OC)ccc1)C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-4-2-3-9(7-11)14(20)19-16(24)18-13-8-10(15(21)22)5-6-12(13)17/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)=134.043 kcal/mol

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

Topological Properties
Globularity: 0.0165342	Sterimol/B1: 2.64428	Sterimol/B2: 3.1472	Sterimol/B3: 3.41798
Sterimol/B4: 6.56264	Sterimol/L: 18.2886

Surface and Volume Properties
Accessible surface: 579.069	Positive charged surface: 303.741	Negative charged surface: 275.328	Volume: 304.25
Hydrophobic surface: 375.089	Hydrophilic surface: 203.98

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

MMs00722157
CHEMBRIDGE-ZINC02832313