MMsINC Database Search


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MMsINC code: MMs01251611

Type: Neutral
Formula: C₇H₆N₂S

SMILES:

S=C=NCc1cccnc1

InChI:

InChI=1/C7H6N2S/c10-6-9-5-7-2-1-3-8-4-7/h1-4H,5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.0576 kcal/mol

Physical Properties
Molecular Weight: 150.205 g/mol	logS: -1.25437	SlogP: 1.9508	Reactive groups: 1

Topological Properties
Globularity: 0.0756883	Sterimol/B1: 3.01515	Sterimol/B2: 3.01976	Sterimol/B3: 3.02314
Sterimol/B4: 4.06074	Sterimol/L: 11.7921

Surface and Volume Properties
Accessible surface: 339.55	Positive charged surface: 190.765	Negative charged surface: 148.785	Volume: 143.75
Hydrophobic surface: 194.401	Hydrophilic surface: 145.149

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.