MMsINC Database Search


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MMsINC code: MMs03874245

Type: Neutral
Formula: C₁₄H₁₅N₃OS

SMILES:

S\1C=C(N/C/1=N\C(=O)C1CCCC1)c1ncccc1

InChI:

InChI=1/C14H15N3OS/c18-13(10-5-1-2-6-10)17-14-16-12(9-19-14)11-7-3-4-8-15-11/h3-4,7-10H,1-2,5-6H2,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5417 kcal/mol

Physical Properties
Molecular Weight: 273.36 g/mol	logS: -3.18626	SlogP: 2.7892	Reactive groups: 0

Topological Properties
Globularity: 0.0198752	Sterimol/B1: 2.74065	Sterimol/B2: 3.29529	Sterimol/B3: 3.89522
Sterimol/B4: 4.68418	Sterimol/L: 16.9606

Surface and Volume Properties
Accessible surface: 509.003	Positive charged surface: 332.297	Negative charged surface: 176.705	Volume: 257
Hydrophobic surface: 396.279	Hydrophilic surface: 112.724

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.