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MMsINC code: MMs01917254

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2cc(OC(C)C)ccc2)ccc1C(=O)[O-]

InChI:

InChI=1/C18H17ClN2O4S/c1-10(2)25-13-5-3-4-11(8-13)16(22)21-18(26)20-12-6-7-14(17(23)24)15(19)9-12/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)=69.9629 kcal/mol

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

Topological Properties
Globularity: 0.0347724	Sterimol/B1: 2.20099	Sterimol/B2: 2.58057	Sterimol/B3: 4.8602
Sterimol/B4: 6.7206	Sterimol/L: 20.9386

Surface and Volume Properties
Accessible surface: 659.16	Positive charged surface: 303.519	Negative charged surface: 355.641	Volume: 346.375
Hydrophobic surface: 411.96	Hydrophilic surface: 247.2

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:

MMs01917253
IBS-ZINC05046939