MMsINC Database Search


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MMsINC code: MMs03325264

Type: Neutral
Formula: C₁₄H₉N₃OS

SMILES:

s1cccc1C(=O)C(C#N)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C14H9N3OS/c15-8-9(13(18)12-6-3-7-19-12)14-16-10-4-1-2-5-11(10)17-14/h1-7,9H,(H,16,17)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.7687 kcal/mol

Physical Properties
Molecular Weight: 267.312 g/mol	logS: -3.82928	SlogP: 3.11448	Reactive groups: 0

Topological Properties
Globularity: 0.0715504	Sterimol/B1: 3.14054	Sterimol/B2: 4.0061	Sterimol/B3: 4.09748
Sterimol/B4: 5.11603	Sterimol/L: 15.2068

Surface and Volume Properties
Accessible surface: 485.921	Positive charged surface: 207.412	Negative charged surface: 278.509	Volume: 241.75
Hydrophobic surface: 354.404	Hydrophilic surface: 131.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.