MMsINC Database Search


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MMsINC code: MMs00633192

Type: Neutral
Formula: C₁₅H₁₇N₃O₂S

SMILES:

S=C(Nc1cc(OC)ccc1OC)Nc1ncc(cc1)C

InChI:

InChI=1/C15H17N3O2S/c1-10-4-7-14(16-9-10)18-15(21)17-12-8-11(19-2)5-6-13(12)20-3/h4-9H,1-3H3,(H2,16,17,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.29 kcal/mol

Physical Properties
Molecular Weight: 303.386 g/mol	logS: -3.78304	SlogP: 3.21612	Reactive groups: 0

Topological Properties
Globularity: 0.0324792	Sterimol/B1: 2.50442	Sterimol/B2: 3.51838	Sterimol/B3: 4.88154
Sterimol/B4: 6.91322	Sterimol/L: 15.5572

Surface and Volume Properties
Accessible surface: 551.143	Positive charged surface: 402.504	Negative charged surface: 148.639	Volume: 282.875
Hydrophobic surface: 443.792	Hydrophilic surface: 107.351

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.