MMsINC Database Search


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MMsINC code: MMs02905444

Type: Neutral
Formula: C₁₅H₁₈N₂OS

SMILES:

S1C(C)C(=C(C(=O)N)C1=N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C15H18N2OS/c1-8(2)10-4-6-11(7-5-10)12-9(3)19-15(17)13(12)14(16)18/h4-9,17H,1-3H3,(H2,16,18)/b17-15+/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4872 kcal/mol

Physical Properties
Molecular Weight: 274.388 g/mol	logS: -5.72236	SlogP: 3.16147	Reactive groups: 0

Topological Properties
Globularity: 0.116736	Sterimol/B1: 2.45617	Sterimol/B2: 2.72357	Sterimol/B3: 4.19263
Sterimol/B4: 7.25779	Sterimol/L: 14.1191

Surface and Volume Properties
Accessible surface: 500.451	Positive charged surface: 300.271	Negative charged surface: 200.181	Volume: 271.5
Hydrophobic surface: 256.233	Hydrophilic surface: 244.218

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02905445
PUBCHEM-ZINC02597436