MMsINC Database Search


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MMsINC code: MMs02094604

Type: Neutral
Formula: C₁₆H₁₃N₃S

SMILES:

S(c1ccc(cc1)-c1nc(ncc1)N)c1ccccc1

InChI:

InChI=1/C16H13N3S/c17-16-18-11-10-15(19-16)12-6-8-14(9-7-12)20-13-4-2-1-3-5-13/h1-11H,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9354 kcal/mol

Physical Properties
Molecular Weight: 279.367 g/mol	logS: -5.8508	SlogP: 3.877	Reactive groups: 0

Topological Properties
Globularity: 0.0885248	Sterimol/B1: 2.48074	Sterimol/B2: 3.65504	Sterimol/B3: 4.31477
Sterimol/B4: 5.96334	Sterimol/L: 16.2425

Surface and Volume Properties
Accessible surface: 509.185	Positive charged surface: 296.305	Negative charged surface: 208.178	Volume: 268.5
Hydrophobic surface: 364.433	Hydrophilic surface: 144.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.