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MMsINC code: MMs00674485

Type: Neutral
Formula: C₁₇H₁₅ClN₂O₄S

SMILES:

Clc1cc(ccc1OCC)C(=O)NC(=S)Nc1ccccc1C(O)=O

InChI:

InChI=1/C17H15ClN2O4S/c1-2-24-14-8-7-10(9-12(14)18)15(21)20-17(25)19-13-6-4-3-5-11(13)16(22)23/h3-9H,2H2,1H3,(H,22,23)(H2,19,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.674 kcal/mol

Physical Properties
Molecular Weight: 378.836 g/mol	logS: -5.89964	SlogP: 3.5637	Reactive groups: 0

Topological Properties
Globularity: 0.0158487	Sterimol/B1: 2.91555	Sterimol/B2: 3.38319	Sterimol/B3: 4.78439
Sterimol/B4: 4.90458	Sterimol/L: 19.7203

Surface and Volume Properties
Accessible surface: 615.798	Positive charged surface: 322.814	Negative charged surface: 292.983	Volume: 323.125
Hydrophobic surface: 405.673	Hydrophilic surface: 210.125

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

MMs00674486
CHEMBRIDGE-ZINC01156730