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MMsINC code: MMs00775953

Type: Neutral
Formula: C₁₆H₁₄ClNO₄S

SMILES:

Clc1ccc(cc1)CSCC(=O)Nc1ccc(O)cc1C(O)=O

InChI:

InChI=1/C16H14ClNO4S/c17-11-3-1-10(2-4-11)8-23-9-15(20)18-14-6-5-12(19)7-13(14)16(21)22/h1-7,19H,8-9H2,(H,18,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7371 kcal/mol

Physical Properties
Molecular Weight: 351.81 g/mol	logS: -4.68849	SlogP: 3.8821	Reactive groups: 0

Topological Properties
Globularity: 0.0388569	Sterimol/B1: 2.82314	Sterimol/B2: 4.36814	Sterimol/B3: 4.62428
Sterimol/B4: 5.39283	Sterimol/L: 19.0111

Surface and Volume Properties
Accessible surface: 588.75	Positive charged surface: 312.928	Negative charged surface: 275.821	Volume: 300.5
Hydrophobic surface: 384.219	Hydrophilic surface: 204.531

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

MMs00775954
CHEMBRIDGE-ZINC04675631