MMsINC Database Search


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MMsINC code: MMs00401809

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

s1cccc1-c1n[nH]cc1\C=C\c1[n+](cccc1)C

InChI:

InChI=1/C15H13N3S/c1-18-9-3-2-5-13(18)8-7-12-11-16-17-15(12)14-6-4-10-19-14/h2-11H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4134 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -2.85033	SlogP: 3.4923	Reactive groups: 0

Topological Properties
Globularity: 0.0151711	Sterimol/B1: 2.29431	Sterimol/B2: 3.29416	Sterimol/B3: 4.00157
Sterimol/B4: 6.67262	Sterimol/L: 14.2974

Surface and Volume Properties
Accessible surface: 494.646	Positive charged surface: 282.912	Negative charged surface: 211.734	Volume: 262.875
Hydrophobic surface: 364.305	Hydrophilic surface: 130.341

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.