MMsINC Database Search


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MMsINC code: MMs01393984

Type: Neutral
Formula: C₁₅H₁₄ClFN₂OS

SMILES:

Clc1sc(cc1)C(=O)N1CCN(CC1)c1ccccc1F

InChI:

InChI=1/C15H14ClFN2OS/c16-14-6-5-13(21-14)15(20)19-9-7-18(8-10-19)12-4-2-1-3-11(12)17/h1-6H,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.832 kcal/mol

Physical Properties
Molecular Weight: 324.807 g/mol	logS: -4.44281	SlogP: 3.503	Reactive groups: 0

Topological Properties
Globularity: 0.104187	Sterimol/B1: 2.48753	Sterimol/B2: 3.93106	Sterimol/B3: 5.32978
Sterimol/B4: 5.46127	Sterimol/L: 15.6546

Surface and Volume Properties
Accessible surface: 521.207	Positive charged surface: 258.069	Negative charged surface: 263.137	Volume: 278.125
Hydrophobic surface: 477.936	Hydrophilic surface: 43.271

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.