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MMsINC code: MMs02265645

Type: Ionized
Formula: C₁₅H₁₄ClN₂O₄S-

SMILES:

Clc1cc2c([nH]cc2C(=O)C(=O)NC(C(S)(C)C)C(=O)[O-])cc1

InChI:

InChI=1/C15H15ClN2O4S/c1-15(2,23)12(14(21)22)18-13(20)11(19)9-6-17-10-4-3-7(16)5-8(9)10/h3-6,12,17,23H,1-2H3,(H,18,20)(H,21,22)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6994 kcal/mol

Physical Properties
Molecular Weight: 353.806 g/mol	logS: -4.78572	SlogP: 0.9471	Reactive groups: 1

Topological Properties
Globularity: 0.0541003	Sterimol/B1: 3.58771	Sterimol/B2: 4.34668	Sterimol/B3: 4.53105
Sterimol/B4: 6.00301	Sterimol/L: 16.1914

Surface and Volume Properties
Accessible surface: 557.054	Positive charged surface: 232.345	Negative charged surface: 318.945	Volume: 301
Hydrophobic surface: 312.661	Hydrophilic surface: 244.393

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs02265644
NCID-ZINC01616054