MMsINC Database Search


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MMsINC code: MMs03395039

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S1\C(=C/c2cccnc2)\C(=O)N=C1Nc1ccccc1

InChI:

InChI=1/C15H11N3OS/c19-14-13(9-11-5-4-8-16-10-11)20-15(18-14)17-12-6-2-1-3-7-12/h1-10H,(H,17,18,19)/b13-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6191 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.75115	SlogP: 3.164	Reactive groups: 0

Topological Properties
Globularity: 0.0210502	Sterimol/B1: 2.52117	Sterimol/B2: 2.76702	Sterimol/B3: 3.17944
Sterimol/B4: 6.23634	Sterimol/L: 16.1724

Surface and Volume Properties
Accessible surface: 502.583	Positive charged surface: 280.555	Negative charged surface: 222.028	Volume: 257.75
Hydrophobic surface: 377.607	Hydrophilic surface: 124.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.