MMsINC Database Search


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MMsINC code: MMs01379258

Type: Neutral
Formula: C₁₆H₁₆N₄S

SMILES:

S=C(N)CCn1nc(c2ccc(nc12)-c1ccccc1)C

InChI:

InChI=1/C16H16N4S/c1-11-13-7-8-14(12-5-3-2-4-6-12)18-16(13)20(19-11)10-9-15(17)21/h2-8H,9-10H2,1H3,(H2,17,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0774 kcal/mol

Physical Properties
Molecular Weight: 296.398 g/mol	logS: -5.46297	SlogP: 3.34932	Reactive groups: 0

Topological Properties
Globularity: 0.0500832	Sterimol/B1: 2.02411	Sterimol/B2: 3.18007	Sterimol/B3: 3.89673
Sterimol/B4: 10.0564	Sterimol/L: 13.4802

Surface and Volume Properties
Accessible surface: 547.358	Positive charged surface: 302.271	Negative charged surface: 234.4	Volume: 284.125
Hydrophobic surface: 392.687	Hydrophilic surface: 154.671

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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: no related molecules available.