MMsINC Database Search


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MMsINC code: MMs02358709

Type: Neutral
Formula: C₁₂H₁₆N₂OS

SMILES:

S=C(Nc1cc(ccc1)C(O)C)NCC=C

InChI:

InChI=1/C12H16N2OS/c1-3-7-13-12(16)14-11-6-4-5-10(8-11)9(2)15/h3-6,8-9,15H,1,7H2,2H3,(H2,13,14,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2966 kcal/mol

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

Topological Properties
Globularity: 0.0534092	Sterimol/B1: 2.1803	Sterimol/B2: 2.51694	Sterimol/B3: 4.09812
Sterimol/B4: 6.28712	Sterimol/L: 15.8247

Surface and Volume Properties
Accessible surface: 485.514	Positive charged surface: 297.017	Negative charged surface: 188.497	Volume: 235.25
Hydrophobic surface: 267.395	Hydrophilic surface: 218.119

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.