MMsINC Database Search


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MMsINC code: MMs03071353

Type: Ionized
Formula: C₁₇H₁₁ClNO₂S-

SMILES:

Clc1c2nc(cc(c2ccc1)C(=O)[O-])-c1ccc(SC)cc1

InChI:

InChI=1/C17H12ClNO2S/c1-22-11-7-5-10(6-8-11)15-9-13(17(20)21)12-3-2-4-14(18)16(12)19-15/h2-9H,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4104 kcal/mol

Physical Properties
Molecular Weight: 328.799 g/mol	logS: -6.35414	SlogP: 3.6406	Reactive groups: 0

Topological Properties
Globularity: 0.0192528	Sterimol/B1: 2.60844	Sterimol/B2: 3.25335	Sterimol/B3: 5.37398
Sterimol/B4: 5.90044	Sterimol/L: 16.7894

Surface and Volume Properties
Accessible surface: 543.529	Positive charged surface: 216.191	Negative charged surface: 317.328	Volume: 289.75
Hydrophobic surface: 401.169	Hydrophilic surface: 142.36

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

search links for this molecule:

Parent related molecule:

MMs03071352
PUBCHEM-ZINC03756696