MMsINC Database Search


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MMsINC code: MMs02392556

Type: Neutral
Formula: C₁₃H₁₁N₃OS

SMILES:

S(C)C=1NC(=O)/C(/N=1)=C\c1c2c([nH]c1)cccc2

InChI:

InChI=1/C13H11N3OS/c1-18-13-15-11(12(17)16-13)6-8-7-14-10-5-3-2-4-9(8)10/h2-7,14H,1H3,(H,15,16,17)/b11-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.067 kcal/mol

Physical Properties
Molecular Weight: 257.317 g/mol	logS: -4.07104	SlogP: 2.3576	Reactive groups: 0

Topological Properties
Globularity: 0.00504468	Sterimol/B1: 2.35124	Sterimol/B2: 2.37468	Sterimol/B3: 2.37571
Sterimol/B4: 7.63545	Sterimol/L: 14.3328

Surface and Volume Properties
Accessible surface: 461.535	Positive charged surface: 230.438	Negative charged surface: 225.697	Volume: 236.625
Hydrophobic surface: 275.934	Hydrophilic surface: 185.601

Pharmacophoric Properties
Hydrogen bond donors: 2	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.