MMsINC Database Search


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MMsINC code: MMs02878309

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S=C(Nc1ccccc1C(O)C)NCC=C

InChI:

InChI=1/C12H16N2OS/c1-3-8-13-12(16)14-11-7-5-4-6-10(11)9(2)15/h3-7,9,15H,1,8H2,2H3,(H2,13,14,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2771 kcal/mol

Physical Properties
Molecular Weight: 236.339 g/mol	logS: -3.23929	SlogP: 2.3078	Reactive groups: 0

Topological Properties
Globularity: 0.0689378	Sterimol/B1: 2.24981	Sterimol/B2: 2.55321	Sterimol/B3: 4.09316
Sterimol/B4: 7.47877	Sterimol/L: 14.0257

Surface and Volume Properties
Accessible surface: 471.29	Positive charged surface: 278.487	Negative charged surface: 192.803	Volume: 236.25
Hydrophobic surface: 274.353	Hydrophilic surface: 196.937

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.