MMsINC Database Search


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MMsINC code: MMs02131214

Type: Neutral
Formula: C₁₅H₁₂ClN₃S

SMILES:

Clc1ccc(NC(=S)NCc2ccc(cc2)C#N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4046 kcal/mol

Physical Properties
Molecular Weight: 301.801 g/mol	logS: -5.49795	SlogP: 3.96468	Reactive groups: 0

Topological Properties
Globularity: 0.040247	Sterimol/B1: 2.49669	Sterimol/B2: 2.5889	Sterimol/B3: 4.19058
Sterimol/B4: 5.00604	Sterimol/L: 19.3322

Surface and Volume Properties
Accessible surface: 541.773	Positive charged surface: 255.023	Negative charged surface: 286.75	Volume: 275.125
Hydrophobic surface: 370.334	Hydrophilic surface: 171.439

Pharmacophoric Properties
Hydrogen bond donors: 2	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.