MMsINC Database Search


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MMsINC code: MMs03088605

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)-c1nc(sc1)NCc1cccnc1

InChI:

InChI=1/C15H12ClN3S/c16-13-5-3-12(4-6-13)14-10-20-15(19-14)18-9-11-2-1-7-17-8-11/h1-8,10H,9H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4795 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -4.29194	SlogP: 4.737	Reactive groups: 0

Topological Properties
Globularity: 0.0335432	Sterimol/B1: 2.55993	Sterimol/B2: 3.63851	Sterimol/B3: 4.6723
Sterimol/B4: 5.52286	Sterimol/L: 18.0026

Surface and Volume Properties
Accessible surface: 529.991	Positive charged surface: 276.666	Negative charged surface: 253.324	Volume: 274.625
Hydrophobic surface: 472.202	Hydrophilic surface: 57.789

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.