MMsINC Database Search


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MMsINC code: MMs01292356

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

S1\C(=C/C=C/2\N(c3c(C=C\2)cccc3)CC)\C(=O)N(CC)C1=S

InChI:

InChI=1/C18H18N2OS2/c1-3-19-14(10-9-13-7-5-6-8-15(13)19)11-12-16-17(21)20(4-2)18(22)23-16/h5-12H,3-4H2,1-2H3/b14-11-,16-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=474.582 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -6.04581	SlogP: 4.1877	Reactive groups: 0

Topological Properties
Globularity: 0.0475305	Sterimol/B1: 2.18023	Sterimol/B2: 2.62799	Sterimol/B3: 5.00545
Sterimol/B4: 6.54319	Sterimol/L: 16.9008

Surface and Volume Properties
Accessible surface: 573.694	Positive charged surface: 304.184	Negative charged surface: 269.51	Volume: 320.25
Hydrophobic surface: 391.419	Hydrophilic surface: 182.275

Pharmacophoric Properties
Hydrogen bond donors: 0	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.