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MMsINC code: MMs00675460

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC)ccc2)ccc1C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-11-4-2-3-9(7-11)14(20)19-16(24)18-10-5-6-12(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)=136.078 kcal/mol

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

Topological Properties
Globularity: 0.0126701	Sterimol/B1: 2.68266	Sterimol/B2: 3.6354	Sterimol/B3: 3.69594
Sterimol/B4: 5.09238	Sterimol/L: 20.0749

Surface and Volume Properties
Accessible surface: 588.025	Positive charged surface: 318.557	Negative charged surface: 269.467	Volume: 305.5
Hydrophobic surface: 380.044	Hydrophilic surface: 207.981

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

MMs00675461
CHEMBRIDGE-ZINC01159421