MMsINC Database Search


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MMsINC code: MMs03944512

Type: Neutral
Formula: C₁₆H₁₃N₄OS+

SMILES:

S(Cc1[nH+]c2c([nH]1)cccc2)C1=NC(=O)c2c(N1)cccc2

InChI:

InChI=1/C16H12N4OS/c21-15-10-5-1-2-6-11(10)19-16(20-15)22-9-14-17-12-7-3-4-8-13(12)18-14/h1-8H,9H2,(H,17,18)(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7428 kcal/mol

Physical Properties
Molecular Weight: 309.373 g/mol	logS: -5.23432	SlogP: 3.1035	Reactive groups: 0

Topological Properties
Globularity: 0.0414623	Sterimol/B1: 3.95799	Sterimol/B2: 3.95829	Sterimol/B3: 4.30079
Sterimol/B4: 4.39342	Sterimol/L: 18.2779

Surface and Volume Properties
Accessible surface: 543.212	Positive charged surface: 316.996	Negative charged surface: 226.216	Volume: 278.75
Hydrophobic surface: 353.976	Hydrophilic surface: 189.236

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.