MMsINC Database Search


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MMsINC code: MMs00788109

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S=C(NCCc1ccccc1)C(=O)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2OS/c21-17(15-12-20-16-9-5-4-8-14(15)16)18(22)19-11-10-13-6-2-1-3-7-13/h1-9,12,20H,10-11H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.844 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -5.21659	SlogP: 3.51027	Reactive groups: 0

Topological Properties
Globularity: 0.0307469	Sterimol/B1: 3.61156	Sterimol/B2: 3.67878	Sterimol/B3: 3.6875
Sterimol/B4: 4.6058	Sterimol/L: 19.0917

Surface and Volume Properties
Accessible surface: 564.72	Positive charged surface: 291.044	Negative charged surface: 267.447	Volume: 298
Hydrophobic surface: 420.83	Hydrophilic surface: 143.89

Pharmacophoric Properties
Hydrogen bond donors: 2	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.