MMsINC Database Search


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MMsINC code: MMs01561668

Type: Neutral
Formula: C₁₇H₁₅N₃OS

SMILES:

S=C(Nc1c2c(ccc1)cncc2)Nc1ccc(OC)cc1

InChI:

InChI=1/C17H15N3OS/c1-21-14-7-5-13(6-8-14)19-17(22)20-16-4-2-3-12-11-18-10-9-15(12)16/h2-11H,1H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.062 kcal/mol

Physical Properties
Molecular Weight: 309.393 g/mol	logS: -5.13881	SlogP: 4.0523	Reactive groups: 0

Topological Properties
Globularity: 0.0486645	Sterimol/B1: 3.77398	Sterimol/B2: 3.89236	Sterimol/B3: 4.6142
Sterimol/B4: 5.07513	Sterimol/L: 17.7533

Surface and Volume Properties
Accessible surface: 539.665	Positive charged surface: 352.302	Negative charged surface: 177.834	Volume: 290.75
Hydrophobic surface: 437.801	Hydrophilic surface: 101.864

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.