MMsINC Database Search


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MMsINC code: MMs00081447

Type: Neutral
Formula: C₁₅H₁₂N₃S₂+

SMILES:

s1c2c(nc1SCc1[nH+]c3n(c1)C=CC=C3)cccc2

InChI:

InChI=1/C15H11N3S2/c1-2-6-13-12(5-1)17-15(20-13)19-10-11-9-18-8-4-3-7-14(18)16-11/h1-9H,10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.8001 kcal/mol

Physical Properties
Molecular Weight: 298.414 g/mol	logS: -4.8204	SlogP: 3.9681	Reactive groups: 0

Topological Properties
Globularity: 0.0371497	Sterimol/B1: 2.36159	Sterimol/B2: 2.88176	Sterimol/B3: 4.43529
Sterimol/B4: 4.81389	Sterimol/L: 18.0125

Surface and Volume Properties
Accessible surface: 526.125	Positive charged surface: 312.524	Negative charged surface: 213.601	Volume: 273.875
Hydrophobic surface: 398.142	Hydrophilic surface: 127.983

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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

MMs00081448
ASINEX-ZINC00139302