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MMsINC code: MMs00675803

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₅S

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC)c(OC)cc2)ccc1C(O)=O

InChI:

InChI=1/C17H15ClN2O5S/c1-24-13-6-3-9(7-14(13)25-2)15(21)20-17(26)19-10-4-5-11(16(22)23)12(18)8-10/h3-8H,1-2H3,(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)=156.088 kcal/mol

Physical Properties
Molecular Weight: 394.835 g/mol	logS: -5.62281	SlogP: 3.1822	Reactive groups: 0

Topological Properties
Globularity: 0.0158865	Sterimol/B1: 2.06467	Sterimol/B2: 3.14735	Sterimol/B3: 3.48067
Sterimol/B4: 7.50779	Sterimol/L: 20.0676

Surface and Volume Properties
Accessible surface: 626.966	Positive charged surface: 378.106	Negative charged surface: 248.86	Volume: 330.125
Hydrophobic surface: 415.814	Hydrophilic surface: 211.152

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

MMs00675804
CHEMBRIDGE-ZINC01160181