MMsINC Database Search


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MMsINC code: MMs03251374

Type: Neutral
Formula: C₂₁H₁₅N₂S+

SMILES:

s1nc(c2c3c(c4[n+](c12)ccc(c4)-c1ccccc1)cccc3)C

InChI:

InChI=1/C21H15N2S/c1-14-20-18-10-6-5-9-17(18)19-13-16(15-7-3-2-4-8-15)11-12-23(19)21(20)24-22-14/h2-13H,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.371 kcal/mol

Physical Properties
Molecular Weight: 327.431 g/mol	logS: -7.36034	SlogP: 5.16362	Reactive groups: 0

Topological Properties
Globularity: 0.00271571	Sterimol/B1: 2.18542	Sterimol/B2: 2.4982	Sterimol/B3: 4.74045
Sterimol/B4: 6.6388	Sterimol/L: 16.4451

Surface and Volume Properties
Accessible surface: 532.469	Positive charged surface: 292.762	Negative charged surface: 214.312	Volume: 313
Hydrophobic surface: 481.971	Hydrophilic surface: 50.498

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.