MMsINC Database Search


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MMsINC code: MMs01478645

Type: Neutral
Formula: C₁₂H₉N₃S

SMILES:

s1cc(nc1-c1ncccc1)-c1[nH]ccc1

InChI:

InChI=1/C12H9N3S/c1-2-6-14-10(4-1)12-15-11(8-16-12)9-5-3-7-13-9/h1-8,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.858 kcal/mol

Physical Properties
Molecular Weight: 227.291 g/mol	logS: -2.45803	SlogP: 3.2002	Reactive groups: 0

Topological Properties
Globularity: 3.76907e-07	Sterimol/B1: 2.17941	Sterimol/B2: 2.19059	Sterimol/B3: 4.14848
Sterimol/B4: 4.73254	Sterimol/L: 14.6365

Surface and Volume Properties
Accessible surface: 436.395	Positive charged surface: 227.489	Negative charged surface: 208.906	Volume: 215.625
Hydrophobic surface: 350.748	Hydrophilic surface: 85.647

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.