MMsINC Database Search


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MMsINC code: MMs00118428

Type: Neutral
Formula: C₁₄H₉N₃OS

SMILES:

s1c2cc(ccc2nc1N)-c1oc2c(n1)cccc2

InChI:

InChI=1/C14H9N3OS/c15-14-17-10-6-5-8(7-12(10)19-14)13-16-9-3-1-2-4-11(9)18-13/h1-7H,(H2,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4882 kcal/mol

Physical Properties
Molecular Weight: 267.312 g/mol	logS: -5.70828	SlogP: 3.6867	Reactive groups: 0

Topological Properties
Globularity: 3.40992e-07	Sterimol/B1: 2.18353	Sterimol/B2: 2.18647	Sterimol/B3: 3.88468
Sterimol/B4: 4.508	Sterimol/L: 16.4608

Surface and Volume Properties
Accessible surface: 480.639	Positive charged surface: 260.535	Negative charged surface: 220.104	Volume: 237.5
Hydrophobic surface: 334.813	Hydrophilic surface: 145.826

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.