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MMsINC code: MMs00801526

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1ccc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)cc1C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-15(19)14(9-12)17(23)24/h3-10H,1-2H3,(H,23,24)(H2,20,21,22,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3962 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.4873	SlogP: 2.6175	Reactive groups: 0

Topological Properties
Globularity: 0.0490917	Sterimol/B1: 3.72317	Sterimol/B2: 4.08307	Sterimol/B3: 4.59617
Sterimol/B4: 6.21908	Sterimol/L: 20.152

Surface and Volume Properties
Accessible surface: 650.681	Positive charged surface: 302.525	Negative charged surface: 348.156	Volume: 346.875
Hydrophobic surface: 406.178	Hydrophilic surface: 244.503

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs00801525
CHEMBRIDGE-ZINC04845192