MMsINC Database Search


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

MMsINC code: MMs00675493

Type: Ionized
Formula: C₁₅H₉ClFN₂O₃S-

SMILES:

Clc1cc(NC(=S)NC(=O)c2ccc(F)cc2)ccc1C(=O)[O-]

InChI:

InChI=1/C15H10ClFN2O3S/c16-12-7-10(5-6-11(12)14(21)22)18-15(23)19-13(20)8-1-3-9(17)4-2-8/h1-7H,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0145 kcal/mol

Physical Properties
Molecular Weight: 351.765 g/mol	logS: -6.07748	SlogP: 1.9694	Reactive groups: 0

Topological Properties
Globularity: 0.0200683	Sterimol/B1: 2.63828	Sterimol/B2: 3.76982	Sterimol/B3: 4.09545
Sterimol/B4: 5.28509	Sterimol/L: 17.7594

Surface and Volume Properties
Accessible surface: 555.006	Positive charged surface: 204.021	Negative charged surface: 350.985	Volume: 287.75
Hydrophobic surface: 352.722	Hydrophilic surface: 202.284

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00675492
CHEMBRIDGE-ZINC01159495