MMsINC Database Search


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MMsINC code: MMs00722228

Type: Neutral
Formula: C₁₄H₉N₅OS

SMILES:

S1C=2N(N=C1)C(=N)\C(=C/c1c3c([nH]c1)cccc3)\C(=O)N=2

InChI:

InChI=1/C14H9N5OS/c15-12-10(13(20)18-14-19(12)17-7-21-14)5-8-6-16-11-4-2-1-3-9(8)11/h1-7,15-16H/b10-5+,15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6961 kcal/mol

Physical Properties
Molecular Weight: 295.326 g/mol	logS: -4.54057	SlogP: 2.41687	Reactive groups: 0

Topological Properties
Globularity: 0.0256861	Sterimol/B1: 2.8727	Sterimol/B2: 3.07246	Sterimol/B3: 4.35943
Sterimol/B4: 4.99495	Sterimol/L: 15.2778

Surface and Volume Properties
Accessible surface: 482.847	Positive charged surface: 241.626	Negative charged surface: 235.631	Volume: 252.75
Hydrophobic surface: 230.557	Hydrophilic surface: 252.29

Pharmacophoric Properties
Hydrogen bond donors: 2	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.