MMsINC Database Search


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MMsINC code: MMs02585492

Type: Neutral
Formula: C₁₆H₁₅N₃OS

SMILES:

S1\C(=C/c2n(ccc2)C)\C(=O)N=C1Nc1cc(ccc1)C

InChI:

InChI=1/C16H15N3OS/c1-11-5-3-6-12(9-11)17-16-18-15(20)14(21-16)10-13-7-4-8-19(13)2/h3-10H,1-2H3,(H,17,18,20)/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8706 kcal/mol

Physical Properties
Molecular Weight: 297.382 g/mol	logS: -3.97336	SlogP: 3.77512	Reactive groups: 0

Topological Properties
Globularity: 0.0781925	Sterimol/B1: 2.00603	Sterimol/B2: 3.19425	Sterimol/B3: 4.65517
Sterimol/B4: 7.50426	Sterimol/L: 15.3863

Surface and Volume Properties
Accessible surface: 537.57	Positive charged surface: 308.498	Negative charged surface: 229.072	Volume: 283.375
Hydrophobic surface: 416.514	Hydrophilic surface: 121.056

Pharmacophoric Properties
Hydrogen bond donors: 1	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.