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MMsINC code: MMs00675222

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₄S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=150.15 kcal/mol

Physical Properties
Molecular Weight: 392.863 g/mol	logS: -6.06011	SlogP: 3.87212	Reactive groups: 0

Topological Properties
Globularity: 0.0146959	Sterimol/B1: 2.96643	Sterimol/B2: 3.35478	Sterimol/B3: 4.18217
Sterimol/B4: 5.18195	Sterimol/L: 21.2137

Surface and Volume Properties
Accessible surface: 630.465	Positive charged surface: 338.644	Negative charged surface: 291.82	Volume: 341.25
Hydrophobic surface: 420.057	Hydrophilic surface: 210.408

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs00675223
CHEMBRIDGE-ZINC01158929