MMsINC Database Search


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MMsINC code: MMs02121727

Type: Neutral
Formula: C₁₃H₁₀N₄OS

SMILES:

s1cccc1-c1nc(ncc1)-n1cccc1\C=N\O

InChI:

InChI=1/C13H10N4OS/c18-15-9-10-3-1-7-17(10)13-14-6-5-11(16-13)12-4-2-8-19-12/h1-9,18H/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7907 kcal/mol

Physical Properties
Molecular Weight: 270.316 g/mol	logS: -3.04255	SlogP: 2.8039	Reactive groups: 0

Topological Properties
Globularity: 2.61394e-07	Sterimol/B1: 2.18026	Sterimol/B2: 2.18974	Sterimol/B3: 2.55595
Sterimol/B4: 7.75934	Sterimol/L: 15.9618

Surface and Volume Properties
Accessible surface: 484.938	Positive charged surface: 246.94	Negative charged surface: 237.998	Volume: 247.625
Hydrophobic surface: 338.134	Hydrophilic surface: 146.804

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.