MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00649351

Type: Neutral
Formula: C₁₈H₁₂ClNO₃S

SMILES:

Clc1ccccc1C(=O)Nc1sc(cc1C(O)=O)-c1ccccc1

InChI:

InChI=1/C18H12ClNO3S/c19-14-9-5-4-8-12(14)16(21)20-17-13(18(22)23)10-15(24-17)11-6-2-1-3-7-11/h1-10H,(H,20,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1761 kcal/mol

Physical Properties
Molecular Weight: 357.817 g/mol	logS: -6.41875	SlogP: 5.019	Reactive groups: 0

Topological Properties
Globularity: 3.66133e-07	Sterimol/B1: 2.18104	Sterimol/B2: 2.18896	Sterimol/B3: 4.02781
Sterimol/B4: 7.69761	Sterimol/L: 17.7534

Surface and Volume Properties
Accessible surface: 571.846	Positive charged surface: 258.784	Negative charged surface: 313.062	Volume: 308.375
Hydrophobic surface: 461.333	Hydrophilic surface: 110.513

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00649352
CHEMBRIDGE-ZINC00978497