MMsINC Database Search


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MMsINC code: MMs02670853

Type: Neutral
Formula: C₁₂H₁₀N₃S+

SMILES:

s1cc-2[n+](CCn3c-2nc2c3cccc2)c1

InChI:

InChI=1/C12H10N3S/c1-2-4-10-9(3-1)13-12-11-7-16-8-14(11)5-6-15(10)12/h1-4,7-8H,5-6H2/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7063 kcal/mol

Physical Properties
Molecular Weight: 228.299 g/mol	logS: -3.24114	SlogP: 2.5987	Reactive groups: 0

Topological Properties
Globularity: 0.0230101	Sterimol/B1: 2.8439	Sterimol/B2: 2.98444	Sterimol/B3: 4.04988
Sterimol/B4: 4.55147	Sterimol/L: 13.0316

Surface and Volume Properties
Accessible surface: 415.828	Positive charged surface: 243.504	Negative charged surface: 172.324	Volume: 209.25
Hydrophobic surface: 358.175	Hydrophilic surface: 57.653

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.