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MMsINC code: MMs00675612

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₄S

SMILES:

Clc1ccc(cc1)C(=O)NC(=S)Nc1cc(ccc1OC)C(O)=O

InChI:

InChI=1/C16H13ClN2O4S/c1-23-13-7-4-10(15(21)22)8-12(13)18-16(24)19-14(20)9-2-5-11(17)6-3-9/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)=134.803 kcal/mol

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

Topological Properties
Globularity: 0.0245557	Sterimol/B1: 2.44931	Sterimol/B2: 2.69779	Sterimol/B3: 3.30341
Sterimol/B4: 8.88997	Sterimol/L: 17.8032

Surface and Volume Properties
Accessible surface: 586.327	Positive charged surface: 308.732	Negative charged surface: 277.595	Volume: 305.625
Hydrophobic surface: 384.052	Hydrophilic surface: 202.275

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

MMs00675613
CHEMBRIDGE-ZINC01159732