MMsINC Database Search


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MMsINC code: MMs03547403

Type: Neutral
Formula: C₁₉H₁₁NS

SMILES:

S=C=Nc1c2c(c3c(c1)c1c(cc3)cccc1)cccc2

InChI:

InChI=1/C19H11NS/c21-12-20-19-11-18-14-6-2-1-5-13(14)9-10-16(18)15-7-3-4-8-17(15)19/h1-11H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 285.37 g/mol	logS: -8.20211	SlogP: 5.8805	Reactive groups: 1

Topological Properties
Globularity: 1.25121e-07	Sterimol/B1: 2.33248	Sterimol/B2: 2.33352	Sterimol/B3: 4.4951
Sterimol/B4: 7.82332	Sterimol/L: 14.3575

Surface and Volume Properties
Accessible surface: 496.556	Positive charged surface: 198.374	Negative charged surface: 264.968	Volume: 274.5
Hydrophobic surface: 392.249	Hydrophilic surface: 104.307

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.