MMsINC Database Search


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MMsINC code: MMs01140766

Type: Neutral
Formula: C₁₈H₁₆ClFN₄OS

SMILES:

Clc1ccc(cc1)Cc1nc(sn1)N(CC(=O)Nc1ccc(F)cc1)C

InChI:

InChI=1/C18H16ClFN4OS/c1-24(11-17(25)21-15-8-6-14(20)7-9-15)18-22-16(23-26-18)10-12-2-4-13(19)5-3-12/h2-9H,10-11H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5277 kcal/mol

Physical Properties
Molecular Weight: 390.87 g/mol	logS: -5.91095	SlogP: 3.99627	Reactive groups: 0

Topological Properties
Globularity: 0.0482357	Sterimol/B1: 2.28234	Sterimol/B2: 2.33404	Sterimol/B3: 4.91201
Sterimol/B4: 6.33866	Sterimol/L: 20.2015

Surface and Volume Properties
Accessible surface: 641.536	Positive charged surface: 379.854	Negative charged surface: 261.682	Volume: 341.25
Hydrophobic surface: 570.768	Hydrophilic surface: 70.768

Pharmacophoric Properties
Hydrogen bond donors: 1	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.