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MMsINC code: MMs00675223

Type: Ionized
Formula: C₁₈H₁₆ClN₂O₄S-

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1cccc(C(=O)[O-])c1C

InChI:

InChI=1/C18H17ClN2O4S/c1-3-25-15-8-7-11(9-13(15)19)16(22)21-18(26)20-14-6-4-5-12(10(14)2)17(23)24/h4-9H,3H2,1-2H3,(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)=80.3931 kcal/mol

Physical Properties
Molecular Weight: 391.855 g/mol	logS: -6.32056	SlogP: 2.53742	Reactive groups: 0

Topological Properties
Globularity: 0.047787	Sterimol/B1: 3.60457	Sterimol/B2: 3.98153	Sterimol/B3: 4.19804
Sterimol/B4: 6.99819	Sterimol/L: 20.2373

Surface and Volume Properties
Accessible surface: 651.151	Positive charged surface: 309.502	Negative charged surface: 341.649	Volume: 344.625
Hydrophobic surface: 440.065	Hydrophilic surface: 211.086

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:

MMs00675222
CHEMBRIDGE-ZINC01158929