MMsINC Database Search


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MMsINC code: MMs03109920

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccccc1-c1cncnc1NCc1sccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3804 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.1307	SlogP: 4.737	Reactive groups: 0

Topological Properties
Globularity: 0.140852	Sterimol/B1: 2.45438	Sterimol/B2: 3.27692	Sterimol/B3: 5.59325
Sterimol/B4: 8.77991	Sterimol/L: 12.5317

Surface and Volume Properties
Accessible surface: 512.488	Positive charged surface: 276.309	Negative charged surface: 234.518	Volume: 273.375
Hydrophobic surface: 444.748	Hydrophilic surface: 67.74

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.