MMsINC Database Search


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MMsINC code: MMs00662245

Type: Neutral
Formula: C₁₅H₁₁ClF₂N₂O₂S

SMILES:

Clc1ccccc1C(=O)NC(=S)Nc1ccccc1OC(F)F

InChI:

InChI=1/C15H11ClF2N2O2S/c16-10-6-2-1-5-9(10)13(21)20-15(23)19-11-7-3-4-8-12(11)22-14(17)18/h1-8,14H,(H2,19,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.287 kcal/mol

Physical Properties
Molecular Weight: 356.78 g/mol	logS: -5.6869	SlogP: 4.4881	Reactive groups: 0

Topological Properties
Globularity: 0.0291968	Sterimol/B1: 2.19317	Sterimol/B2: 3.65311	Sterimol/B3: 4.07926
Sterimol/B4: 6.17565	Sterimol/L: 16.1358

Surface and Volume Properties
Accessible surface: 549.261	Positive charged surface: 247.258	Negative charged surface: 302.003	Volume: 286.75
Hydrophobic surface: 368.841	Hydrophilic surface: 180.42

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.