MMsINC Database Search


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MMsINC code: MMs00477518

Type: Neutral
Formula: C₁₇H₁₆N₂S

SMILES:

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

InChI:

InChI=1/C17H16N2S/c20-17(18-11-10-13-6-2-1-3-7-13)15-12-19-16-9-5-4-8-14(15)16/h1-9,12,19H,10-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7318 kcal/mol

Physical Properties
Molecular Weight: 280.395 g/mol	logS: -4.88524	SlogP: 3.67567	Reactive groups: 0

Topological Properties
Globularity: 0.0387577	Sterimol/B1: 3.61696	Sterimol/B2: 3.62137	Sterimol/B3: 3.67745
Sterimol/B4: 4.90745	Sterimol/L: 17.6812

Surface and Volume Properties
Accessible surface: 535.155	Positive charged surface: 276.642	Negative charged surface: 252.542	Volume: 281
Hydrophobic surface: 422.672	Hydrophilic surface: 112.483

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.