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MMsINC code: MMs02265644

Type: Neutral
Formula: C₁₅H₁₅ClN₂O₄S

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)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.79 kcal/mol

Physical Properties
Molecular Weight: 354.814 g/mol	logS: -4.52527	SlogP: 2.2818	Reactive groups: 1

Topological Properties
Globularity: 0.0552965	Sterimol/B1: 3.55368	Sterimol/B2: 3.57331	Sterimol/B3: 4.80554
Sterimol/B4: 5.97467	Sterimol/L: 16.3273

Surface and Volume Properties
Accessible surface: 561.35	Positive charged surface: 254.197	Negative charged surface: 301.469	Volume: 299.25
Hydrophobic surface: 311.105	Hydrophilic surface: 250.245

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02265645
NCID-ZINC01616054