MMsINC Database Search


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MMsINC code: MMs00674693

Type: Neutral
Formula: C₁₅H₁₇N₃OS

SMILES:

S=C(Nc1cc(OC)ccc1)NCCc1ncccc1

InChI:

InChI=1/C15H17N3OS/c1-19-14-7-4-6-13(11-14)18-15(20)17-10-8-12-5-2-3-9-16-12/h2-7,9,11H,8,10H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7237 kcal/mol

Physical Properties
Molecular Weight: 287.387 g/mol	logS: -3.41936	SlogP: 2.61927	Reactive groups: 0

Topological Properties
Globularity: 0.0397709	Sterimol/B1: 2.75394	Sterimol/B2: 3.29594	Sterimol/B3: 3.80303
Sterimol/B4: 4.25886	Sterimol/L: 18.6885

Surface and Volume Properties
Accessible surface: 553.341	Positive charged surface: 372.883	Negative charged surface: 180.459	Volume: 281.5
Hydrophobic surface: 445.971	Hydrophilic surface: 107.37

Pharmacophoric Properties
Hydrogen bond donors: 2	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.