MMsINC Database Search


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MMsINC code: MMs02747958

Type: Neutral
Formula: C₁₄H₁₉N₃OS

SMILES:

S1C(CN=C1N(C(C)C)C(=O)Nc1ccccc1)C

InChI:

InChI=1/C14H19N3OS/c1-10(2)17(14-15-9-11(3)19-14)13(18)16-12-7-5-4-6-8-12/h4-8,10-11H,9H2,1-3H3,(H,16,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0788 kcal/mol

Physical Properties
Molecular Weight: 277.392 g/mol	logS: -3.98259	SlogP: 3.4202	Reactive groups: 0

Topological Properties
Globularity: 0.0734666	Sterimol/B1: 2.49995	Sterimol/B2: 3.5069	Sterimol/B3: 3.61566
Sterimol/B4: 8.12121	Sterimol/L: 14.6748

Surface and Volume Properties
Accessible surface: 519.487	Positive charged surface: 334.312	Negative charged surface: 185.174	Volume: 271.25
Hydrophobic surface: 403.307	Hydrophilic surface: 116.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.