MMsINC Database Search


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MMsINC code: MMs02233095

Type: Neutral
Formula: C₁₈H₁₈N₂OS₂

SMILES:

s1c2cc(\N=C\c3ccccc3O)ccc2nc1SCCCC

InChI:

InChI=1/C18H18N2OS2/c1-2-3-10-22-18-20-15-9-8-14(11-17(15)23-18)19-12-13-6-4-5-7-16(13)21/h4-9,11-12,21H,2-3,10H2,1H3/b19-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5157 kcal/mol

Physical Properties
Molecular Weight: 342.487 g/mol	logS: -6.30012	SlogP: 5.6447	Reactive groups: 0

Topological Properties
Globularity: 0.011463	Sterimol/B1: 2.62928	Sterimol/B2: 3.07978	Sterimol/B3: 3.09894
Sterimol/B4: 5.70775	Sterimol/L: 21.5232

Surface and Volume Properties
Accessible surface: 629.364	Positive charged surface: 372.486	Negative charged surface: 256.879	Volume: 325.375
Hydrophobic surface: 494.976	Hydrophilic surface: 134.388

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.