MMsINC Database Search


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MMsINC code: MMs02566954

Type: Neutral
Formula: C₁₅H₁₂ClN₅S

SMILES:

Clc1ccccc1CSc1nncn1\N=C\c1ncccc1

InChI:

InChI=1/C15H12ClN5S/c16-14-7-2-1-5-12(14)10-22-15-20-18-11-21(15)19-9-13-6-3-4-8-17-13/h1-9,11H,10H2/b19-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3847 kcal/mol

Physical Properties
Molecular Weight: 329.815 g/mol	logS: -4.90464	SlogP: 3.7674	Reactive groups: 0

Topological Properties
Globularity: 0.0423404	Sterimol/B1: 2.42273	Sterimol/B2: 3.654	Sterimol/B3: 5.93993
Sterimol/B4: 7.01982	Sterimol/L: 17.1446

Surface and Volume Properties
Accessible surface: 576.732	Positive charged surface: 306.69	Negative charged surface: 270.042	Volume: 294.25
Hydrophobic surface: 449.122	Hydrophilic surface: 127.61

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.