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MMsINC code: MMs02196125

Type: Neutral
Formula: C₁₅H₁₄N₃S+

SMILES:

S=C(N)c1cc2[nH+]c(n(c2cc1)-c1ccccc1)C

InChI:

InChI=1/C15H13N3S/c1-10-17-13-9-11(15(16)19)7-8-14(13)18(10)12-5-3-2-4-6-12/h2-9H,1H3,(H2,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6296 kcal/mol

Physical Properties
Molecular Weight: 268.364 g/mol	logS: -4.79586	SlogP: 2.38722	Reactive groups: 0

Topological Properties
Globularity: 0.0590555	Sterimol/B1: 2.41267	Sterimol/B2: 3.3481	Sterimol/B3: 3.36409
Sterimol/B4: 7.27827	Sterimol/L: 14.8083

Surface and Volume Properties
Accessible surface: 495.31	Positive charged surface: 280.884	Negative charged surface: 214.427	Volume: 262.25
Hydrophobic surface: 318.239	Hydrophilic surface: 177.071

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02196126
NANOSIN-ZINC01509046