MMsINC Database Search


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MMsINC code: MMs00685225

Type: Neutral
Formula: C₁₅H₁₁N₃OS

SMILES:

S\1\C(=C\c2cccnc2)\C(=O)N/C/1=N\c1ccccc1

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)=74.1693 kcal/mol

Physical Properties
Molecular Weight: 281.339 g/mol	logS: -3.75115	SlogP: 2.9732	Reactive groups: 0

Topological Properties
Globularity: 0.0145025	Sterimol/B1: 2.68655	Sterimol/B2: 2.88025	Sterimol/B3: 4.26508
Sterimol/B4: 4.47671	Sterimol/L: 16.5921

Surface and Volume Properties
Accessible surface: 500.837	Positive charged surface: 281.473	Negative charged surface: 219.363	Volume: 256.5
Hydrophobic surface: 375.087	Hydrophilic surface: 125.75

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.