MMsINC Database Search


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MMsINC code: MMs02609212

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(cc1)CNc1ncc(cn1)-c1sccc1

InChI:

InChI=1/C15H12ClN3S/c16-13-5-3-11(4-6-13)8-17-15-18-9-12(10-19-15)14-2-1-7-20-14/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)=29.6173 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.23706	SlogP: 4.737	Reactive groups: 0

Topological Properties
Globularity: 0.0394998	Sterimol/B1: 2.664	Sterimol/B2: 3.61637	Sterimol/B3: 3.62107
Sterimol/B4: 4.63741	Sterimol/L: 19.2203

Surface and Volume Properties
Accessible surface: 533.19	Positive charged surface: 273.021	Negative charged surface: 260.17	Volume: 275.875
Hydrophobic surface: 477.09	Hydrophilic surface: 56.1

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.