MMsINC Database Search


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MMsINC code: MMs01053295

Type: Neutral
Formula: C₂₀H₁₅ClFN₃S

SMILES:

Clc1ccccc1Cn1c2ncccc2nc1SCc1ccc(F)cc1

InChI:

InChI=1/C20H15ClFN3S/c21-17-5-2-1-4-15(17)12-25-19-18(6-3-11-23-19)24-20(25)26-13-14-7-9-16(22)10-8-14/h1-11H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.054 kcal/mol

Physical Properties
Molecular Weight: 383.878 g/mol	logS: -7.86572	SlogP: 6.0972	Reactive groups: 0

Topological Properties
Globularity: 0.0833232	Sterimol/B1: 2.70654	Sterimol/B2: 3.16471	Sterimol/B3: 4.10886
Sterimol/B4: 9.4776	Sterimol/L: 16.1738

Surface and Volume Properties
Accessible surface: 608.527	Positive charged surface: 335.647	Negative charged surface: 272.88	Volume: 344.75
Hydrophobic surface: 554.721	Hydrophilic surface: 53.806

Pharmacophoric Properties
Hydrogen bond donors: 0	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.