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MMsINC code: MMs00675389

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅S

SMILES:

Clc1cc(NC(=S)NC(=O)COc2ccc(OC)cc2)ccc1C(O)=O

InChI:

InChI=1/C17H15ClN2O5S/c1-24-11-3-5-12(6-4-11)25-9-15(21)20-17(26)19-10-2-7-13(16(22)23)14(18)8-10/h2-8H,9H2,1H3,(H,22,23)(H2,19,20,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.949 kcal/mol

Physical Properties
Molecular Weight: 394.835 g/mol	logS: -5.64925	SlogP: 2.9388	Reactive groups: 0

Topological Properties
Globularity: 0.0107339	Sterimol/B1: 2.86823	Sterimol/B2: 3.16929	Sterimol/B3: 3.21013
Sterimol/B4: 5.49437	Sterimol/L: 22.5175

Surface and Volume Properties
Accessible surface: 636.374	Positive charged surface: 363.031	Negative charged surface: 273.343	Volume: 332.875
Hydrophobic surface: 415.022	Hydrophilic surface: 221.352

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs00675390
CHEMBRIDGE-ZINC01159237