MMsINC Database Search


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MMsINC code: MMs02712033

Type: Neutral
Formula: C₁₃H₁₁ClFN₃S

SMILES:

Clc1cc(NC(=S)Nc2nccc(c2)C)ccc1F

InChI:

InChI=1/C13H11ClFN3S/c1-8-4-5-16-12(6-8)18-13(19)17-9-2-3-11(15)10(14)7-9/h2-7H,1H3,(H2,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.588 kcal/mol

Physical Properties
Molecular Weight: 295.769 g/mol	logS: -5.025	SlogP: 3.99142	Reactive groups: 0

Topological Properties
Globularity: 0.0245516	Sterimol/B1: 2.78489	Sterimol/B2: 3.00575	Sterimol/B3: 3.52754
Sterimol/B4: 5.00285	Sterimol/L: 16.286

Surface and Volume Properties
Accessible surface: 494.672	Positive charged surface: 254.803	Negative charged surface: 239.87	Volume: 250.75
Hydrophobic surface: 402.138	Hydrophilic surface: 92.534

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