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MMsINC code: MMs02142593

Type: Neutral
Formula: C₁₂H₁₁N₂S+

SMILES:

s1cc(cc1)-c1[nH+]c2n(C=C(C=C2)C)c1

InChI:

InChI=1/C12H10N2S/c1-9-2-3-12-13-11(7-14(12)6-9)10-4-5-15-8-10/h2-8H,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.6445 kcal/mol

Physical Properties
Molecular Weight: 215.3 g/mol	logS: -2.65721	SlogP: 2.9183	Reactive groups: 0

Topological Properties
Globularity: 0.0055112	Sterimol/B1: 2.37431	Sterimol/B2: 2.3744	Sterimol/B3: 3.3643
Sterimol/B4: 4.97885	Sterimol/L: 13.9844

Surface and Volume Properties
Accessible surface: 424.553	Positive charged surface: 246.476	Negative charged surface: 178.077	Volume: 209.875
Hydrophobic surface: 352.921	Hydrophilic surface: 71.632

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

MMs02142594
MAYBRIDGE-ZINC00154222