MMsINC Database Search


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MMsINC code: MMs02903215

Type: Neutral
Formula: C₁₅H₁₆N₂OS₂

SMILES:

S(\C(\S\C=C\C(=O)c1ccc(cc1)C)=N\C#N)C(C)C

InChI:

InChI=1/C15H16N2OS2/c1-11(2)20-15(17-10-16)19-9-8-14(18)13-6-4-12(3)5-7-13/h4-9,11H,1-3H3/b9-8+,17-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3655 kcal/mol

Physical Properties
Molecular Weight: 304.438 g/mol	logS: -6.04583	SlogP: 4.4033	Reactive groups: 1

Topological Properties
Globularity: 0.0185423	Sterimol/B1: 2.90586	Sterimol/B2: 3.07003	Sterimol/B3: 3.41006
Sterimol/B4: 7.51992	Sterimol/L: 17.6351

Surface and Volume Properties
Accessible surface: 570.786	Positive charged surface: 296.54	Negative charged surface: 274.247	Volume: 292.375
Hydrophobic surface: 361.691	Hydrophilic surface: 209.095

Pharmacophoric Properties
Hydrogen bond donors: 0	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.