MMsINC Database Search


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MMsINC code: MMs02687459

Type: Neutral
Formula: C₁₇H₁₂ClFN₂OS

SMILES:

Clc1ccccc1C(=O)Nc1sc(C)c(n1)-c1ccc(F)cc1

InChI:

InChI=1/C17H12ClFN2OS/c1-10-15(11-6-8-12(19)9-7-11)20-17(23-10)21-16(22)13-4-2-3-5-14(13)18/h2-9H,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.7566 kcal/mol

Physical Properties
Molecular Weight: 346.813 g/mol	logS: -6.56408	SlogP: 5.16332	Reactive groups: 0

Topological Properties
Globularity: 0.0124396	Sterimol/B1: 2.33868	Sterimol/B2: 2.3552	Sterimol/B3: 3.08217
Sterimol/B4: 7.34898	Sterimol/L: 17.4795

Surface and Volume Properties
Accessible surface: 554.787	Positive charged surface: 254.676	Negative charged surface: 300.111	Volume: 296.25
Hydrophobic surface: 504.067	Hydrophilic surface: 50.72

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

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Ions/Tautomers related molecules: no related molecules available.