MMsINC Database Search


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MMsINC code: MMs00632310

Type: Neutral
Formula: C₁₆H₁₆N₄S+2

SMILES:

S(Cc1[nH+]c2n(c1)C=CC(=C2)C)c1[nH+]c2c([nH]1)cccc2

InChI:

InChI=1/C16H14N4S/c1-11-6-7-20-9-12(17-15(20)8-11)10-21-16-18-13-4-2-3-5-14(13)19-16/h2-9H,10H2,1H3,(H,18,19)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8391 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -4.861	SlogP: 3.0439	Reactive groups: 0

Topological Properties
Globularity: 0.0112782	Sterimol/B1: 2.81466	Sterimol/B2: 3.0746	Sterimol/B3: 3.17448
Sterimol/B4: 5.32125	Sterimol/L: 18.5803

Surface and Volume Properties
Accessible surface: 559.386	Positive charged surface: 384.264	Negative charged surface: 175.122	Volume: 285.25
Hydrophobic surface: 380.109	Hydrophilic surface: 179.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 4
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

MMs00632311
CHEMBRIDGE-ZINC00564737