MMsINC Database Search


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MMsINC code: MMs01992614

Type: Neutral
Formula: C₁₂H₁₅N₃OS

SMILES:

S(CC(=O)Nc1ccccc1C)C=1NCCN=1

InChI:

InChI=1/C12H15N3OS/c1-9-4-2-3-5-10(9)15-11(16)8-17-12-13-6-7-14-12/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3772 kcal/mol

Physical Properties
Molecular Weight: 249.338 g/mol	logS: -3.21146	SlogP: 1.62592	Reactive groups: 0

Topological Properties
Globularity: 0.0165861	Sterimol/B1: 1.969	Sterimol/B2: 2.45424	Sterimol/B3: 3.11702
Sterimol/B4: 6.71721	Sterimol/L: 15.9249

Surface and Volume Properties
Accessible surface: 487.6	Positive charged surface: 334.756	Negative charged surface: 152.844	Volume: 238.625
Hydrophobic surface: 356.946	Hydrophilic surface: 130.654

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.