MMsINC Database Search


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MMsINC code: MMs00310880

Type: Neutral
Formula: C₁₇H₁₄N₃S+

SMILES:

S(C)c1ccc(cc1)\C=C(/C#N)\c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C17H13N3S/c1-21-14-8-6-12(7-9-14)10-13(11-18)17-19-15-4-2-3-5-16(15)20-17/h2-10H,1H3,(H,19,20)/p+1/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2288 kcal/mol

Physical Properties
Molecular Weight: 292.386 g/mol	logS: -5.26765	SlogP: 3.76808	Reactive groups: 0

Topological Properties
Globularity: 0.034798	Sterimol/B1: 3.02357	Sterimol/B2: 3.39053	Sterimol/B3: 3.85315
Sterimol/B4: 5.87647	Sterimol/L: 18.6483

Surface and Volume Properties
Accessible surface: 547.85	Positive charged surface: 299.049	Negative charged surface: 248.801	Volume: 288.125
Hydrophobic surface: 384.642	Hydrophilic surface: 163.208

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

MMs00310881
ASINEX-ZINC04149640